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CHEMBRIDGE-ZINC01166942

 MMsINC code: MMs00678167
Type: Neutral
Formula: C18H14N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CCc2ccccc2)C1=S
InChI:   InChI=1/C18H14N2O4S2/c21-15-7-6-13(10-14(15)20(23)24)11-16-17(22)19(18(25)26-16)9-8-12-4-2-1-3-5-12/h1-7,10-11,21H,8-9H2/b16-11-

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Potential Energy
Epot(MMFF94)=105.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -6.4956  SlogP: 3.74427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134952  Sterimol/B1: 2.73316  Sterimol/B2: 3.04206  Sterimol/B3: 4.24203
  Sterimol/B4: 5.58351  Sterimol/L: 19.2611 
 
 Surface and Volume Properties
  Accessible surface: 604.228  Positive charged surface: 266.288  Negative charged surface: 337.94  Volume: 334.25
  Hydrophobic surface: 368.58  Hydrophilic surface: 235.648
 
 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.