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CHEMDIV-ZINC05084965

 MMsINC code: MMs00988696
Type: Neutral
Formula: C19H19ClN2O3S
SMILES:   Clc1sc2cc(n(c2c1)CC(=O)N(CC)c1cc(ccc1)C)C(OC)=O
InChI:   InChI=1/C19H19ClN2O3S/c1-4-21(13-7-5-6-12(2)8-13)18(23)11-22-14-10-17(20)26-16(14)9-15(22)19(24)25-3/h5-10H,4,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.891 g/mol  logS: -5.46311  SlogP: 4.77072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254909  Sterimol/B1: 2.57107  Sterimol/B2: 5.17322  Sterimol/B3: 7.39042
  Sterimol/B4: 7.64966  Sterimol/L: 14.6557 
 
 Surface and Volume Properties
  Accessible surface: 615.35  Positive charged surface: 320.44  Negative charged surface: 294.909  Volume: 356.875
  Hydrophobic surface: 544.246  Hydrophilic surface: 71.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.