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ENAMINE-ZINC03493797

 MMsINC code: MMs01472725
Type: Neutral
Formula: C21H22ClN3O2S
SMILES:   Clc1cc(NC(=O)C(SC2=Nc3c(cccc3)C(=O)N2CC(C)C)C)ccc1
InChI:   InChI=1/C21H22ClN3O2S/c1-13(2)12-25-20(27)17-9-4-5-10-18(17)24-21(25)28-14(3)19(26)23-16-8-6-7-15(22)11-16/h4-11,13-14H,12H2,1-3H3,(H,23,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.945 g/mol  logS: -6.92198  SlogP: 5.1997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056952  Sterimol/B1: 2.63755  Sterimol/B2: 3.85421  Sterimol/B3: 5.21984
  Sterimol/B4: 9.21353  Sterimol/L: 17.7503 
 
 Surface and Volume Properties
  Accessible surface: 662.193  Positive charged surface: 360.787  Negative charged surface: 301.406  Volume: 382.25
  Hydrophobic surface: 534.96  Hydrophilic surface: 127.233
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.