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CHEMBRIDGE-ZINC02971931

 MMsINC code: MMs00744155
Type: Neutral
Formula: C22H16N4O4S2
SMILES:   s1c2cc(NC(=O)c3ccccc3)ccc2nc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C22H16N4O4S2/c27-20(23-15-7-4-8-17(11-15)26(29)30)13-31-22-25-18-10-9-16(12-19(18)32-22)24-21(28)14-5-2-1-3-6-14/h1-12H,13H2,(H,23,27)(H,24,28)

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Potential Energy
Epot(MMFF94)=119.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.526 g/mol  logS: -8.44978  SlogP: 5.1876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00476067  Sterimol/B1: 2.59656  Sterimol/B2: 3.24531  Sterimol/B3: 4.31774
  Sterimol/B4: 4.6264  Sterimol/L: 25.9504 
 
 Surface and Volume Properties
  Accessible surface: 744.396  Positive charged surface: 341.659  Negative charged surface: 402.736  Volume: 397.875
  Hydrophobic surface: 524.166  Hydrophilic surface: 220.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.