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COMGENEX-ZINC04711457

 MMsINC code: MMs01154292
Type: Neutral
Formula: C20H23ClN4O2S
SMILES:   Clc1nc(SCc2ccc(cc2)C(=O)N2CCOCC2)nc(N2CCCC2)c1
InChI:   InChI=1/C20H23ClN4O2S/c21-17-13-18(24-7-1-2-8-24)23-20(22-17)28-14-15-3-5-16(6-4-15)19(26)25-9-11-27-12-10-25/h3-6,13H,1-2,7-12,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.949 g/mol  logS: -5.847  SlogP: 3.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371062  Sterimol/B1: 2.48211  Sterimol/B2: 4.68712  Sterimol/B3: 5.3861
  Sterimol/B4: 6.24338  Sterimol/L: 21.2958 
 
 Surface and Volume Properties
  Accessible surface: 695.184  Positive charged surface: 458.147  Negative charged surface: 237.037  Volume: 380.875
  Hydrophobic surface: 559.018  Hydrophilic surface: 136.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.