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COMGENEX-ZINC06766254

 MMsINC code: MMs01201731
Type: Neutral
Formula: C20H21ClN4OS
SMILES:   Clc1cc2nc(nc(NCCNC(=O)C3CCCC3)c2cc1)-c1sccc1
InChI:   InChI=1/C20H21ClN4OS/c21-14-7-8-15-16(12-14)24-19(17-6-3-11-27-17)25-18(15)22-9-10-23-20(26)13-4-1-2-5-13/h3,6-8,11-13H,1-2,4-5,9-10H2,(H,23,26)(H,22,24,25)

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Potential Energy
Epot(MMFF94)=57.5934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.934 g/mol  logS: -6.79651  SlogP: 4.73  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172762  Sterimol/B1: 2.98557  Sterimol/B2: 3.03518  Sterimol/B3: 3.30244
  Sterimol/B4: 10.9056  Sterimol/L: 18.8346 
 
 Surface and Volume Properties
  Accessible surface: 685.081  Positive charged surface: 385.699  Negative charged surface: 293.542  Volume: 371.125
  Hydrophobic surface: 597.397  Hydrophilic surface: 87.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.