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ENAMINE-ZINC03280075

 MMsINC code: MMs01347442
Type: Neutral
Formula: C17H16ClN3O5S3
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)C)cc2)cc1C(=O)NC=1SCCN=1
InChI:   InChI=1/C17H16ClN3O5S3/c1-28(23,24)12-4-2-11(3-5-12)21-29(25,26)13-6-7-15(18)14(10-13)16(22)20-17-19-8-9-27-17/h2-7,10,21H,8-9H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=74.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.982 g/mol  logS: -5.74659  SlogP: 2.3769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100583  Sterimol/B1: 2.37626  Sterimol/B2: 4.86082  Sterimol/B3: 5.50053
  Sterimol/B4: 6.78461  Sterimol/L: 19.3177 
 
 Surface and Volume Properties
  Accessible surface: 663.298  Positive charged surface: 332.293  Negative charged surface: 331.005  Volume: 369.75
  Hydrophobic surface: 424.339  Hydrophilic surface: 238.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.