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PUBCHEM-ZINC05900607

 MMsINC code: MMs03435867
Type: Neutral
Formula: C12H10N2O4S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])ccc2O)\C(=O)N(CC)C1=S
InChI:   InChI=1/C12H10N2O4S2/c1-2-13-11(16)10(20-12(13)19)6-7-5-8(14(17)18)3-4-9(7)15/h3-6,15H,2H2,1H3/b10-6+

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Potential Energy
Epot(MMFF94)=66.6305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.354 g/mol  logS: -4.99344  SlogP: 2.5215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641625  Sterimol/B1: 3.05161  Sterimol/B2: 3.31124  Sterimol/B3: 4.04536
  Sterimol/B4: 6.43244  Sterimol/L: 13.4324 
 
 Surface and Volume Properties
  Accessible surface: 480.842  Positive charged surface: 202.233  Negative charged surface: 278.609  Volume: 251.5
  Hydrophobic surface: 209.632  Hydrophilic surface: 271.21
 
 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.