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CHEMDIV-ZINC06859662

 MMsINC code: MMs01048093
Type: Neutral
Formula: C18H17ClN2O3S2
SMILES:   Clc1ccc(cc1)CNC(=O)CCS(=O)(=O)c1cc2sc(nc2cc1)C
InChI:   InChI=1/C18H17ClN2O3S2/c1-12-21-16-7-6-15(10-17(16)25-12)26(23,24)9-8-18(22)20-11-13-2-4-14(19)5-3-13/h2-7,10H,8-9,11H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.93 g/mol  logS: -4.75965  SlogP: 4.00472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336703  Sterimol/B1: 2.57471  Sterimol/B2: 2.84794  Sterimol/B3: 5.15137
  Sterimol/B4: 5.82239  Sterimol/L: 22.8838 
 
 Surface and Volume Properties
  Accessible surface: 668.076  Positive charged surface: 323.345  Negative charged surface: 344.732  Volume: 349
  Hydrophobic surface: 536.575  Hydrophilic surface: 131.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.