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ENAMINE-ZINC03596430

 MMsINC code: MMs01520050
Type: Neutral
Formula: C17H17ClN4O3S3
SMILES:   Clc1ccc(S(=O)(=O)C)cc1NC(=O)CSc1nnc(n1CC)-c1sccc1
InChI:   InChI=1/C17H17ClN4O3S3/c1-3-22-16(14-5-4-8-26-14)20-21-17(22)27-10-15(23)19-13-9-11(28(2,24)25)6-7-12(13)18/h4-9H,3,10H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=83.6568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.999 g/mol  logS: -7.00736  SlogP: 4.0806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242005  Sterimol/B1: 2.05504  Sterimol/B2: 2.99008  Sterimol/B3: 5.3317
  Sterimol/B4: 8.11436  Sterimol/L: 20.1729 
 
 Surface and Volume Properties
  Accessible surface: 682.834  Positive charged surface: 319.402  Negative charged surface: 363.432  Volume: 377.25
  Hydrophobic surface: 497.89  Hydrophilic surface: 184.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.