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CHEMBRIDGE-ZINC02848055

 MMsINC code: MMs00726424
Type: Neutral
Formula: C12H10N2O5S
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CC)C1=O
InChI:   InChI=1/C12H10N2O5S/c1-2-13-11(16)10(20-12(13)17)6-7-3-4-9(15)8(5-7)14(18)19/h3-6,15H,2H2,1H3/b10-6-

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Potential Energy
Epot(MMFF94)=69.0927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.287 g/mol  logS: -3.74016  SlogP: 2.3566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255066  Sterimol/B1: 2.31142  Sterimol/B2: 3.56061  Sterimol/B3: 4.22089
  Sterimol/B4: 5.07921  Sterimol/L: 15.0637 
 
 Surface and Volume Properties
  Accessible surface: 473.775  Positive charged surface: 227.424  Negative charged surface: 246.351  Volume: 239.625
  Hydrophobic surface: 231.633  Hydrophilic surface: 242.142
 
 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.