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ENAMINE-ZINC06113184

 MMsINC code: MMs01657466
Type: Neutral
Formula: C18H14N2O5S
SMILES:   s1c2c(cc1C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1C)=O)cccc2
InChI:   InChI=1/C18H14N2O5S/c1-11-6-7-13(20(23)24)9-14(11)19-17(21)10-25-18(22)16-8-12-4-2-3-5-15(12)26-16/h2-9H,10H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=99.8406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.385 g/mol  logS: -6.36709  SlogP: 3.91342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105602  Sterimol/B1: 2.08584  Sterimol/B2: 2.23373  Sterimol/B3: 3.40896
  Sterimol/B4: 8.17196  Sterimol/L: 19.114 
 
 Surface and Volume Properties
  Accessible surface: 619.659  Positive charged surface: 287.612  Negative charged surface: 326.941  Volume: 319.125
  Hydrophobic surface: 461.443  Hydrophilic surface: 158.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.