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IBS-ZINC02102449
MMsINC code: MMs01785357
Type:
Neutral
Formula:
C
1
2
H
1
7
N
5
O
5
S
SMILES:
S(CC)c1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
InChI:
InChI=1/C12H17N5O5S/c1-2-23-12-14-5-8(15-11(13)16-9(5)21)17(12)10-7(20)6(19)4(3-18)22-10/h4,6-7,10,18-20H,2-3H2,1H3,(H3,13,15,16,21)/t4-,6-,7-,10-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=56.1963 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 343.364 g/mol
logS: -2.61601
SlogP: -1.6083
Reactive groups: 0
Topological Properties
Globularity: 0.120692
Sterimol/B1: 2.55555
Sterimol/B2: 3.71484
Sterimol/B3: 4.56857
Sterimol/B4: 9.39297
Sterimol/L: 13.4289
Surface and Volume Properties
Accessible surface: 552.385
Positive charged surface: 393.837
Negative charged surface: 158.548
Volume: 282.375
Hydrophobic surface: 196.505
Hydrophilic surface: 355.88
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 4
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
MMs01785358
IBS-ZINC02102449