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COMGENEX-ZINC04931484

 MMsINC code: MMs01171218
Type: Neutral
Formula: C20H25ClN4O2S
SMILES:   Clc1nc(SCc2ccc(cc2)C(=O)NCCOC)nc(N2CCCCC2)c1
InChI:   InChI=1/C20H25ClN4O2S/c1-27-12-9-22-19(26)16-7-5-15(6-8-16)14-28-20-23-17(21)13-18(24-20)25-10-3-2-4-11-25/h5-8,13H,2-4,9-12,14H2,1H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=65.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.965 g/mol  logS: -6.00592  SlogP: 4.0552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384654  Sterimol/B1: 2.46537  Sterimol/B2: 3.44735  Sterimol/B3: 5.29151
  Sterimol/B4: 8.68828  Sterimol/L: 21.6301 
 
 Surface and Volume Properties
  Accessible surface: 739.868  Positive charged surface: 494.573  Negative charged surface: 245.295  Volume: 392.375
  Hydrophobic surface: 610.704  Hydrophilic surface: 129.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.