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COMGENEX-ZINC04491049

 MMsINC code: MMs01142047
Type: Neutral
Formula: C20H25ClN4O2S
SMILES:   Clc1nc(SCc2ccc(cc2)C(=O)NCC(C)C)nc(N2CCOCC2)c1
InChI:   InChI=1/C20H25ClN4O2S/c1-14(2)12-22-19(26)16-5-3-15(4-6-16)13-28-20-23-17(21)11-18(24-20)25-7-9-27-10-8-25/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.965 g/mol  logS: -6.13136  SlogP: 3.9111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338822  Sterimol/B1: 3.72271  Sterimol/B2: 3.76019  Sterimol/B3: 4.66877
  Sterimol/B4: 7.685  Sterimol/L: 22.3504 
 
 Surface and Volume Properties
  Accessible surface: 727.524  Positive charged surface: 464.851  Negative charged surface: 262.673  Volume: 392.25
  Hydrophobic surface: 549.284  Hydrophilic surface: 178.24
 
 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.