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ENAMINE-ZINC04715631

 MMsINC code: MMs01551207
Type: Neutral
Formula: C20H14N4O4S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C2=O)-c1ccccc1
InChI:   InChI=1/C20H14N4O4S/c25-17(22-14-6-8-15(9-7-14)24(27)28)10-23-12-21-19-18(20(23)26)16(11-29-19)13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.422 g/mol  logS: -7.15979  SlogP: 4.0776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925716  Sterimol/B1: 2.50937  Sterimol/B2: 3.49371  Sterimol/B3: 4.85149
  Sterimol/B4: 8.88104  Sterimol/L: 17.2398 
 
 Surface and Volume Properties
  Accessible surface: 634.874  Positive charged surface: 300.903  Negative charged surface: 333.971  Volume: 349
  Hydrophobic surface: 460.208  Hydrophilic surface: 174.666
 
 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.