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CHEMBRIDGE-ZINC01077453

 MMsINC code: MMs00659246
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1c2N=C(SCc3ccc([N+](=O)[O-])cc3)N(CC=C)C(=O)c2c(C)c1C
InChI:   InChI=1/C18H17N3O3S2/c1-4-9-20-17(22)15-11(2)12(3)26-16(15)19-18(20)25-10-13-5-7-14(8-6-13)21(23)24/h4-8H,1,9-10H2,2-3H3

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Potential Energy
Epot(MMFF94)=57.4068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -6.62653  SlogP: 5.10224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495872  Sterimol/B1: 3.30761  Sterimol/B2: 3.82172  Sterimol/B3: 5.18325
  Sterimol/B4: 5.94555  Sterimol/L: 18.2138 
 
 Surface and Volume Properties
  Accessible surface: 632.951  Positive charged surface: 314.735  Negative charged surface: 318.215  Volume: 343.125
  Hydrophobic surface: 449.522  Hydrophilic surface: 183.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.