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COMGENEX-ZINC04876125

 MMsINC code: MMs01165391
Type: Neutral
Formula: C18H22N4O4S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])ccc1)CCCCC)C
InChI:   InChI=1/C18H22N4O4S/c1-3-4-5-9-21(12-16(23)20-18-19-11-13(2)27-18)17(24)14-7-6-8-15(10-14)22(25)26/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=93.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.464 g/mol  logS: -5.55586  SlogP: 3.63082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532817  Sterimol/B1: 2.88776  Sterimol/B2: 3.59201  Sterimol/B3: 3.67837
  Sterimol/B4: 11.7249  Sterimol/L: 17.7254 
 
 Surface and Volume Properties
  Accessible surface: 672.043  Positive charged surface: 386.447  Negative charged surface: 285.596  Volume: 355.5
  Hydrophobic surface: 485.04  Hydrophilic surface: 187.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.