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PUBCHEM-ZINC04257449
MMsINC code: MMs03107735
Type:
Neutral
Formula:
C
2
2
H
2
3
N
5
O
3
S
SMILES:
S(=O)(=O)(Nc1cc(ccc1)-c1nc(NCCc2c3cc(OC)ccc3[nH]c2)ccn1)C
InChI:
InChI=1/C22H23N5O3S/c1-30-18-6-7-20-19(13-18)16(14-25-20)8-10-23-21-9-11-24-22(26-21)15-4-3-5-17(12-15)27-31(2,28)29/h3-7,9,11-14,25,27H,8,10H2,1-2H3,(H,23,24,26)
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=65.5381 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 437.524 g/mol
logS: -5.08875
SlogP: 3.65957
Reactive groups: 0
Topological Properties
Globularity: 0.0447237
Sterimol/B1: 2.49856
Sterimol/B2: 3.96228
Sterimol/B3: 5.40235
Sterimol/B4: 9.04263
Sterimol/L: 21.3944
Surface and Volume Properties
Accessible surface: 736.363
Positive charged surface: 473.472
Negative charged surface: 253.033
Volume: 401
Hydrophobic surface: 536.81
Hydrophilic surface: 199.553
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 0
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.