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CHEMSTAR-ZINC03991746

 MMsINC code: MMs01085980
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C19H19N3O3S2/c1-2-17(14-6-4-3-5-7-14)18(23)21-15-8-10-16(11-9-15)27(24,25)22-19-20-12-13-26-19/h3-13,17H,2H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=72.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -5.26654  SlogP: 4.0762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933478  Sterimol/B1: 2.52739  Sterimol/B2: 2.94932  Sterimol/B3: 6.01306
  Sterimol/B4: 7.07926  Sterimol/L: 16.0377 
 
 Surface and Volume Properties
  Accessible surface: 636.46  Positive charged surface: 358.526  Negative charged surface: 277.934  Volume: 356
  Hydrophobic surface: 476.087  Hydrophilic surface: 160.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.