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COMGENEX-ZINC04605638

 MMsINC code: MMs01151371
Type: Neutral
Formula: C18H22N4O4S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])ccc1)CCC(C)C)C
InChI:   InChI=1/C18H22N4O4S/c1-12(2)7-8-21(11-16(23)20-18-19-10-13(3)27-18)17(24)14-5-4-6-15(9-14)22(25)26/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=157.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.464 g/mol  logS: -5.55586  SlogP: 3.48672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771233  Sterimol/B1: 3.14466  Sterimol/B2: 3.28909  Sterimol/B3: 3.82314
  Sterimol/B4: 11.0737  Sterimol/L: 16.4695 
 
 Surface and Volume Properties
  Accessible surface: 656.919  Positive charged surface: 370.124  Negative charged surface: 286.796  Volume: 354.875
  Hydrophobic surface: 455.944  Hydrophilic surface: 200.975
 
 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.