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ENAMINE-ZINC03431542

 MMsINC code: MMs01437955
Type: Neutral
Formula: C19H18ClN3O3S3
SMILES:   Clc1sc(S(=O)(=O)N2CCN(CC2)C(=O)Cc2nc(sc2)-c2ccccc2)cc1
InChI:   InChI=1/C19H18ClN3O3S3/c20-16-6-7-18(28-16)29(25,26)23-10-8-22(9-11-23)17(24)12-15-13-27-19(21-15)14-4-2-1-3-5-14/h1-7,13H,8-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.022 g/mol  logS: -6.062  SlogP: 3.60057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060843  Sterimol/B1: 3.92694  Sterimol/B2: 4.02181  Sterimol/B3: 4.08327
  Sterimol/B4: 8.24508  Sterimol/L: 19.1744 
 
 Surface and Volume Properties
  Accessible surface: 701.769  Positive charged surface: 336.068  Negative charged surface: 365.701  Volume: 390.125
  Hydrophobic surface: 611.627  Hydrophilic surface: 90.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.