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CHEMSTAR-ZINC03991839

 MMsINC code: MMs01086053
Type: Neutral
Formula: C18H13N3O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)c1ccncc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H13N3O5S/c22-18(14-8-10-19-11-9-14)13-4-6-15(7-5-13)20-27(25,26)17-3-1-2-16(12-17)21(23)24/h1-12,20H

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Potential Energy
Epot(MMFF94)=97.1281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.384 g/mol  logS: -4.65162  SlogP: 3.0216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707738  Sterimol/B1: 3.40087  Sterimol/B2: 4.39086  Sterimol/B3: 5.32365
  Sterimol/B4: 5.55176  Sterimol/L: 16.3037 
 
 Surface and Volume Properties
  Accessible surface: 578.895  Positive charged surface: 288.138  Negative charged surface: 290.757  Volume: 320.25
  Hydrophobic surface: 366.133  Hydrophilic surface: 212.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.