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CHEMDIV-ZINC06818890

 MMsINC code: MMs01042400
Type: Neutral
Formula: C17H20ClN3O3S
SMILES:   Clc1cc(NC(=O)c2n(cc(S(=O)(=O)N3CCCC3)c2)C)c(cc1)C
InChI:   InChI=1/C17H20ClN3O3S/c1-12-5-6-13(18)9-15(12)19-17(22)16-10-14(11-20(16)2)25(23,24)21-7-3-4-8-21/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.884 g/mol  logS: -3.20572  SlogP: 3.38292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055019  Sterimol/B1: 2.78566  Sterimol/B2: 3.79417  Sterimol/B3: 4.73997
  Sterimol/B4: 8.04959  Sterimol/L: 17.1377 
 
 Surface and Volume Properties
  Accessible surface: 610.131  Positive charged surface: 346.586  Negative charged surface: 263.545  Volume: 337.5
  Hydrophobic surface: 502.744  Hydrophilic surface: 107.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.