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COMGENEX-ZINC04461346

 MMsINC code: MMs01140834
Type: Neutral
Formula: C21H26ClN3O2S
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(C)C)C(=O)N(C)C
InChI:   InChI=1/C21H26ClN3O2S/c1-14(2)25(21(27)23(3)4)13-19(26)24-11-9-18-17(10-12-28-18)20(24)15-5-7-16(22)8-6-15/h5-8,10,12,14,20H,9,11,13H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.977 g/mol  logS: -4.37398  SlogP: 4.36307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160645  Sterimol/B1: 4.00558  Sterimol/B2: 4.04164  Sterimol/B3: 4.54233
  Sterimol/B4: 8.04167  Sterimol/L: 13.9204 
 
 Surface and Volume Properties
  Accessible surface: 658.554  Positive charged surface: 387.794  Negative charged surface: 270.761  Volume: 388.75
  Hydrophobic surface: 589.051  Hydrophilic surface: 69.503
 
 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.