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OTAVA-ZINC05236618

 MMsINC code: MMs02590403
Type: Neutral
Formula: C20H14N4O4S
SMILES:   s1c2N=CN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C20H14N4O4S/c25-18(22-14-6-8-15(9-7-14)24(27)28)11-23-12-21-19-16(20(23)26)10-17(29-19)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=99.3576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.422 g/mol  logS: -7.12859  SlogP: 4.0776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042984  Sterimol/B1: 3.3688  Sterimol/B2: 3.98584  Sterimol/B3: 4.29839
  Sterimol/B4: 6.36703  Sterimol/L: 20.6865 
 
 Surface and Volume Properties
  Accessible surface: 650.021  Positive charged surface: 297.61  Negative charged surface: 352.411  Volume: 349.375
  Hydrophobic surface: 455.668  Hydrophilic surface: 194.353
 
 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.