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ENAMINE-ZINC02644575

 MMsINC code: MMs01271178
Type: Neutral
Formula: C17H16ClN3O5S3
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)Nc2sc3cc(S(=O)(=O)C)ccc3n2)C)cc1
InChI:   InChI=1/C17H16ClN3O5S3/c1-21(29(25,26)12-5-3-11(18)4-6-12)10-16(22)20-17-19-14-8-7-13(28(2,23)24)9-15(14)27-17/h3-9H,10H2,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=69.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.982 g/mol  logS: -5.4567  SlogP: 2.6124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402052  Sterimol/B1: 2.26274  Sterimol/B2: 2.82529  Sterimol/B3: 4.81118
  Sterimol/B4: 6.71078  Sterimol/L: 22.1685 
 
 Surface and Volume Properties
  Accessible surface: 685.452  Positive charged surface: 316.026  Negative charged surface: 369.426  Volume: 375.875
  Hydrophobic surface: 501.045  Hydrophilic surface: 184.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.