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PUBCHEM-ZINC01539565

 MMsINC code: MMs02814001
Type: Neutral
Formula: C18H17ClN2O2S
SMILES:   Clc1cc2c([nH]c(C(=O)NCC(O)C)c2Sc2ccccc2)cc1
InChI:   InChI=1/C18H17ClN2O2S/c1-11(22)10-20-18(23)16-17(24-13-5-3-2-4-6-13)14-9-12(19)7-8-15(14)21-16/h2-9,11,21-22H,10H2,1H3,(H,20,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=53.7345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.865 g/mol  logS: -5.67805  SlogP: 4.0831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898597  Sterimol/B1: 3.85907  Sterimol/B2: 4.44547  Sterimol/B3: 6.1589
  Sterimol/B4: 6.72875  Sterimol/L: 16.111 
 
 Surface and Volume Properties
  Accessible surface: 606.011  Positive charged surface: 313.145  Negative charged surface: 290.147  Volume: 325.375
  Hydrophobic surface: 488.764  Hydrophilic surface: 117.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.