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IFLAB-ZINC01770504

 MMsINC code: MMs01985511
Type: Neutral
Formula: C18H17N3O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCSc2ccccc2)cc1
InChI:   InChI=1/C18H17N3O3S3/c22-17(10-12-25-15-4-2-1-3-5-15)20-14-6-8-16(9-7-14)27(23,24)21-18-19-11-13-26-18/h1-9,11,13H,10,12H2,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=58.7665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.55 g/mol  logS: -5.41784  SlogP: 4.0648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219533  Sterimol/B1: 3.37477  Sterimol/B2: 4.03839  Sterimol/B3: 4.04204
  Sterimol/B4: 5.56201  Sterimol/L: 21.1728 
 
 Surface and Volume Properties
  Accessible surface: 659.894  Positive charged surface: 348.242  Negative charged surface: 311.652  Volume: 356.375
  Hydrophobic surface: 468.847  Hydrophilic surface: 191.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.