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ENAMINE-ZINC03316147

MMsINC code: MMs01367015

Type: Neutral
Formula: C17H13Cl2N3O3S2
SMILES:   Clc1cc(Cl)ccc1CC(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C17H13Cl2N3O3S2/c18-12-2-1-11(15(19)10-12)9-16(23)21-13-3-5-14(6-4-13)27(24,25)22-17-20-7-8-26-17/h1-8,10H,9H2,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=61.0176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.347 g/mol  logS: -6.01813  SlogP: 4.43187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602298  Sterimol/B1: 4.17652  Sterimol/B2: 4.36963  Sterimol/B3: 4.63086
  Sterimol/B4: 5.10453  Sterimol/L: 19.1932 
 
 Surface and Volume Properties
  Accessible surface: 635.435  Positive charged surface: 279.295  Negative charged surface: 356.14  Volume: 349.5
  Hydrophobic surface: 488.174  Hydrophilic surface: 147.261
 
 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.