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ENAMINE-ZINC03357935

 MMsINC code: MMs01394021
Type: Neutral
Formula: C19H19N3O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCSc2ccc(cc2)C)cc1
InChI:   InChI=1/C19H19N3O3S3/c1-14-2-6-16(7-3-14)26-12-10-18(23)21-15-4-8-17(9-5-15)28(24,25)22-19-20-11-13-27-19/h2-9,11,13H,10,12H2,1H3,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=61.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.577 g/mol  logS: -5.89176  SlogP: 4.37322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019286  Sterimol/B1: 3.46546  Sterimol/B2: 3.69077  Sterimol/B3: 4.01499
  Sterimol/B4: 5.97702  Sterimol/L: 22.0052 
 
 Surface and Volume Properties
  Accessible surface: 686.588  Positive charged surface: 374.231  Negative charged surface: 312.357  Volume: 375.75
  Hydrophobic surface: 496.057  Hydrophilic surface: 190.531
 
 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.