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ENAMINE-ZINC03272826

 MMsINC code: MMs01343558
Type: Neutral
Formula: C23H16N4O4S2
SMILES:   s1c2c(nc1-c1cc(n3c1S\C(=C\N(C)C)\C3=O)C(=O)c1ccc([N+](=O)[O-
])cc1)cccc2
InChI:   InChI=1/C23H16N4O4S2/c1-25(2)12-19-22(29)26-17(20(28)13-7-9-14(10-8-13)27(30)31)11-15(23(26)33-19)21-24-16-5-3-4-6-18(16)32-21/h3-12H,1-2H3/b19-12+

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Potential Energy
Epot(MMFF94)=188.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.537 g/mol  logS: -7.61795  SlogP: 5.0529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413617  Sterimol/B1: 2.40363  Sterimol/B2: 4.42434  Sterimol/B3: 6.27529
  Sterimol/B4: 10.3087  Sterimol/L: 17.9674 
 
 Surface and Volume Properties
  Accessible surface: 714.972  Positive charged surface: 365.314  Negative charged surface: 349.659  Volume: 408.125
  Hydrophobic surface: 557.78  Hydrophilic surface: 157.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.