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COMGENEX-ZINC04379479

 MMsINC code: MMs01135102
Type: Neutral
Formula: C21H25ClN2O2S
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(=O)C)CCCC
InChI:   InChI=1/C21H25ClN2O2S/c1-3-4-11-23(15(2)25)14-20(26)24-12-9-19-18(10-13-27-19)21(24)16-5-7-17(22)8-6-16/h5-8,10,13,21H,3-4,9,11-12,14H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.962 g/mol  logS: -5.03589  SlogP: 4.61967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999138  Sterimol/B1: 3.51089  Sterimol/B2: 4.0768  Sterimol/B3: 5.40008
  Sterimol/B4: 6.53207  Sterimol/L: 17.5285 
 
 Surface and Volume Properties
  Accessible surface: 666.425  Positive charged surface: 373.827  Negative charged surface: 292.598  Volume: 384
  Hydrophobic surface: 590.516  Hydrophilic surface: 75.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.