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MAYBRIDGE-ZINC00169208

 MMsINC code: MMs02145654
Type: Neutral
Formula: C15H16ClNOS
SMILES:   Clc1sc2c(cccc2)c1CC(=O)N1CCCCC1
InChI:   InChI=1/C15H16ClNOS/c16-15-12(11-6-2-3-7-13(11)19-15)10-14(18)17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.818 g/mol  logS: -4.78662  SlogP: 4.10967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956816  Sterimol/B1: 2.53746  Sterimol/B2: 3.30734  Sterimol/B3: 4.05042
  Sterimol/B4: 7.4227  Sterimol/L: 14.6735 
 
 Surface and Volume Properties
  Accessible surface: 504.127  Positive charged surface: 276.371  Negative charged surface: 224.174  Volume: 272.125
  Hydrophobic surface: 483.233  Hydrophilic surface: 20.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.