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ENAMINE-ZINC03181573
MMsINC code: MMs01297824
Type:
Ionized
Formula:
C
2
6
H
2
3
N
6
O
5
S
2
-
SMILES:
S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1nc(Nc2ccc(S(=O)
([O-])=[NH])cc2)ccn1
InChI:
InChI=1/C26H24N6O5S2/c1-17-15-18-5-2-3-8-23(18)32(17)39(36,37)22-7-4-6-19(16-22)25(33)31-26-28-14-13-24(30-26)29-20-9-11-21(12-10-20)38(27,34)35/h2-14,16-17H,15H2,1H3,(H4,27,28,29,30,31,33,34,35)/p-1/t17-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=54.8862 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 563.639 g/mol
logS: -7.29055
SlogP: 3.58397
Reactive groups: 0
Topological Properties
Globularity: 0.048309
Sterimol/B1: 4.57953
Sterimol/B2: 4.72458
Sterimol/B3: 4.83852
Sterimol/B4: 8.41733
Sterimol/L: 19.6038
Surface and Volume Properties
Accessible surface: 824.095
Positive charged surface: 426.398
Negative charged surface: 397.697
Volume: 485.25
Hydrophobic surface: 551.956
Hydrophilic surface: 272.139
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Acid groups: 3
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Parent related molecule:
MMs01297823
ENAMINE-ZINC03181573