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COMGENEX-ZINC04187209

 MMsINC code: MMs01130289
Type: Neutral
Formula: C15H17ClN4O2S
SMILES:   Clc1cc(-n2c(nnc2SCC(=O)N2CCOCC2)C)ccc1
InChI:   InChI=1/C15H17ClN4O2S/c1-11-17-18-15(20(11)13-4-2-3-12(16)9-13)23-10-14(21)19-5-7-22-8-6-19/h2-4,9H,5-8,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.846 g/mol  logS: -4.40903  SlogP: 2.18002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488134  Sterimol/B1: 2.46468  Sterimol/B2: 3.16533  Sterimol/B3: 4.53942
  Sterimol/B4: 7.51946  Sterimol/L: 16.6572 
 
 Surface and Volume Properties
  Accessible surface: 585.736  Positive charged surface: 344.718  Negative charged surface: 241.019  Volume: 312.625
  Hydrophobic surface: 470.827  Hydrophilic surface: 114.909
 
 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.