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ENAMINE-ZINC06649517

 MMsINC code: MMs01690725
Type: Neutral
Formula: C21H24ClN3O2S
SMILES:   Clc1cc(NC(=O)C2N(CCC2)C(=O)c2sccc2)c(N2CCCCC2)cc1
InChI:   InChI=1/C21H24ClN3O2S/c22-15-8-9-17(24-10-2-1-3-11-24)16(14-15)23-20(26)18-6-4-12-25(18)21(27)19-7-5-13-28-19/h5,7-9,13-14,18H,1-4,6,10-12H2,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.961 g/mol  logS: -5.19635  SlogP: 4.6351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173887  Sterimol/B1: 2.58628  Sterimol/B2: 5.4221  Sterimol/B3: 6.41516
  Sterimol/B4: 6.83352  Sterimol/L: 16.8223 
 
 Surface and Volume Properties
  Accessible surface: 669.17  Positive charged surface: 399.492  Negative charged surface: 269.678  Volume: 381.875
  Hydrophobic surface: 621.601  Hydrophilic surface: 47.569
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.