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CHEMBRIDGE-ZINC03001084

 MMsINC code: MMs00749776
Type: Neutral
Formula: C25H20N2O5S2
SMILES:   S1\C(=C/c2cc(OC)c(OCc3ccccc3[N+](=O)[O-])cc2)\C(=O)N(Cc2cccc
c2)C1=S
InChI:   InChI=1/C25H20N2O5S2/c1-31-22-13-18(11-12-21(22)32-16-19-9-5-6-10-20(19)27(29)30)14-23-24(28)26(25(33)34-23)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3/b23-14-

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Potential Energy
Epot(MMFF94)=153.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.576 g/mol  logS: -8.66474  SlogP: 6.1166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348456  Sterimol/B1: 2.24149  Sterimol/B2: 3.94202  Sterimol/B3: 4.12852
  Sterimol/B4: 10.4433  Sterimol/L: 21.4422 
 
 Surface and Volume Properties
  Accessible surface: 761.458  Positive charged surface: 384.561  Negative charged surface: 376.897  Volume: 435.75
  Hydrophobic surface: 558.461  Hydrophilic surface: 202.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.