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ENAMINE-ZINC02641346

 MMsINC code: MMs01269296
Type: Neutral
Formula: C21H22ClN3O2S
SMILES:   Clc1cc(N2C(=O)c3c(N=C2SCC(=O)NC(C(C)C)C)cccc3)ccc1
InChI:   InChI=1/C21H22ClN3O2S/c1-13(2)14(3)23-19(26)12-28-21-24-18-10-5-4-9-17(18)20(27)25(21)16-8-6-7-15(22)11-16/h4-11,13-14H,12H2,1-3H3,(H,23,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.945 g/mol  logS: -6.92198  SlogP: 4.8818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669403  Sterimol/B1: 3.25696  Sterimol/B2: 5.51626  Sterimol/B3: 6.03919
  Sterimol/B4: 8.17789  Sterimol/L: 16.9338 
 
 Surface and Volume Properties
  Accessible surface: 685.947  Positive charged surface: 381.495  Negative charged surface: 304.452  Volume: 384.125
  Hydrophobic surface: 539.633  Hydrophilic surface: 146.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.