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ENAMINE-ZINC05864081

 MMsINC code: MMs01643453
Type: Neutral
Formula: C20H20N4O4S
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChI:   InChI=1/C20H20N4O4S/c21-12-16-14-3-1-2-4-18(14)29-20(16)22-19(25)15-11-13(24(26)27)5-6-17(15)23-7-9-28-10-8-23/h5-6,11H,1-4,7-10H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=177.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -5.76874  SlogP: 3.49562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443947  Sterimol/B1: 3.55009  Sterimol/B2: 3.60296  Sterimol/B3: 4.79438
  Sterimol/B4: 7.76905  Sterimol/L: 15.9261 
 
 Surface and Volume Properties
  Accessible surface: 647.738  Positive charged surface: 411.725  Negative charged surface: 236.012  Volume: 365.375
  Hydrophobic surface: 461.868  Hydrophilic surface: 185.87
 
 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.