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CHEMDIV-ZINC04100611

 MMsINC code: MMs00925990
Type: Neutral
Formula: C19H17ClN2O3S
SMILES:   Clc1sc2cc(n(c2c1)CC(=O)N1CCCc2c1cccc2)C(OC)=O
InChI:   InChI=1/C19H17ClN2O3S/c1-25-19(24)15-9-16-14(10-17(20)26-16)22(15)11-18(23)21-8-4-6-12-5-2-3-7-13(12)21/h2-3,5,7,9-10H,4,6,8,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.875 g/mol  logS: -5.04762  SlogP: 4.38857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240751  Sterimol/B1: 2.07194  Sterimol/B2: 4.85229  Sterimol/B3: 5.21231
  Sterimol/B4: 11.3339  Sterimol/L: 14.506 
 
 Surface and Volume Properties
  Accessible surface: 609.348  Positive charged surface: 328.08  Negative charged surface: 281.268  Volume: 341.375
  Hydrophobic surface: 558.383  Hydrophilic surface: 50.965
 
 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.