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ENAMINE-ZINC03380524

 MMsINC code: MMs01406587
Type: Neutral
Formula: C18H15N3O4S2
SMILES:   s1c2c(nc1COC(=O)C(NC1=NS(=O)(=O)c3c1cccc3)C)cccc2
InChI:   InChI=1/C18H15N3O4S2/c1-11(19-17-12-6-2-5-9-15(12)27(23,24)21-17)18(22)25-10-16-20-13-7-3-4-8-14(13)26-16/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=67.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -5.04744  SlogP: 2.7331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391799  Sterimol/B1: 2.17477  Sterimol/B2: 4.18177  Sterimol/B3: 5.05149
  Sterimol/B4: 5.76847  Sterimol/L: 20.5597 
 
 Surface and Volume Properties
  Accessible surface: 653.646  Positive charged surface: 319.196  Negative charged surface: 334.451  Volume: 338
  Hydrophobic surface: 469.918  Hydrophilic surface: 183.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.