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ENAMINE-ZINC04477678

 MMsINC code: MMs01540586
Type: Neutral
Formula: C20H16N4O4S
SMILES:   s1cc(nc1-c1ccccc1)CN1C(=O)C(NC1=O)(C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H16N4O4S/c1-20(14-7-9-16(10-8-14)24(27)28)18(25)23(19(26)22-20)11-15-12-29-17(21-15)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,22,26)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=79.2351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.438 g/mol  logS: -6.39594  SlogP: 4.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157214  Sterimol/B1: 2.42485  Sterimol/B2: 4.85276  Sterimol/B3: 5.87967
  Sterimol/B4: 8.10398  Sterimol/L: 14.3921 
 
 Surface and Volume Properties
  Accessible surface: 629.455  Positive charged surface: 298.692  Negative charged surface: 330.763  Volume: 355.75
  Hydrophobic surface: 437.229  Hydrophilic surface: 192.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.