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CHEMDIV-ZINC06804723

 MMsINC code: MMs01031913
Type: Neutral
Formula: C19H21ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NC(Cc1ccccc1)CC
InChI:   InChI=1/C19H21ClN2OS/c1-3-14(10-13-8-6-5-7-9-13)21-19(23)16-11-17-15(22(16)4-2)12-18(20)24-17/h5-9,11-12,14H,3-4,10H2,1-2H3,(H,21,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=44.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.909 g/mol  logS: -5.2215  SlogP: 5.39357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139579  Sterimol/B1: 2.44656  Sterimol/B2: 3.73436  Sterimol/B3: 4.40661
  Sterimol/B4: 8.72848  Sterimol/L: 15.5396 
 
 Surface and Volume Properties
  Accessible surface: 599.89  Positive charged surface: 310.733  Negative charged surface: 289.157  Volume: 342.875
  Hydrophobic surface: 544.914  Hydrophilic surface: 54.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.