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PUBCHEM-ZINC00996544

 MMsINC code: MMs02752475
Type: Neutral
Formula: C21H23ClN2OS
SMILES:   Clc1ccc(cc1)CC(=O)Nc1sc2CC(CCc2c1C#N)C(C)(C)C
InChI:   InChI=1/C21H23ClN2OS/c1-21(2,3)14-6-9-16-17(12-23)20(26-18(16)11-14)24-19(25)10-13-4-7-15(22)8-5-13/h4-5,7-8,14H,6,9-11H2,1-3H3,(H,24,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=100.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.947 g/mol  logS: -7.61626  SlogP: 5.60529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484427  Sterimol/B1: 2.2588  Sterimol/B2: 4.12228  Sterimol/B3: 5.0485
  Sterimol/B4: 8.04049  Sterimol/L: 18.8958 
 
 Surface and Volume Properties
  Accessible surface: 649.943  Positive charged surface: 360.799  Negative charged surface: 289.144  Volume: 366.5
  Hydrophobic surface: 498.967  Hydrophilic surface: 150.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.