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ENAMINE-ZINC03252651

 MMsINC code: MMs01331614
Type: Neutral
Formula: C23H18N4O3S2
SMILES:   s1c2c(nc1SCc1ccc(cc1)C(=O)NNC(=C)c1ccc([N+](=O)[O-])cc1)cccc
2
InChI:   InChI=1/C23H18N4O3S2/c1-15(17-10-12-19(13-11-17)27(29)30)25-26-22(28)18-8-6-16(7-9-18)14-31-23-24-20-4-2-3-5-21(20)32-23/h2-13,25H,1,14H2,(H,26,28)

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Potential Energy
Epot(MMFF94)=135.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.554 g/mol  logS: -8.42436  SlogP: 5.6685  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0135406  Sterimol/B1: 2.33138  Sterimol/B2: 3.39738  Sterimol/B3: 4.47729
  Sterimol/B4: 6.55565  Sterimol/L: 26.4497 
 
 Surface and Volume Properties
  Accessible surface: 751.15  Positive charged surface: 319.252  Negative charged surface: 431.899  Volume: 409.5
  Hydrophobic surface: 504.935  Hydrophilic surface: 246.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.