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ENAMINE-ZINC04863910

 MMsINC code: MMs01558563
Type: Neutral
Formula: C18H14N4O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)Nc1cccnc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H14N4O5S/c23-18(20-15-3-2-10-19-12-15)13-6-8-14(9-7-13)21-28(26,27)17-5-1-4-16(11-17)22(24)25/h1-12,21H,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.399 g/mol  logS: -4.5488  SlogP: 3.0429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863804  Sterimol/B1: 2.72049  Sterimol/B2: 4.71815  Sterimol/B3: 5.36474
  Sterimol/B4: 6.07278  Sterimol/L: 16.946 
 
 Surface and Volume Properties
  Accessible surface: 604.342  Positive charged surface: 307.877  Negative charged surface: 296.465  Volume: 333.625
  Hydrophobic surface: 392.976  Hydrophilic surface: 211.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.