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KEYORGANICS-ZINC01390502

 MMsINC code: MMs02099375
Type: Neutral
Formula: C11H8N2O4S
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N=C1NO
InChI:   InChI=1/C11H8N2O4S/c14-10-9(18-11(12-10)13-15)4-6-1-2-7-8(3-6)17-5-16-7/h1-4,15H,5H2,(H,12,13,14)/b9-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.261 g/mol  logS: -3.04991  SlogP: 1.3644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124496  Sterimol/B1: 2.097  Sterimol/B2: 2.84836  Sterimol/B3: 3.35351
  Sterimol/B4: 5.33664  Sterimol/L: 15.6525 
 
 Surface and Volume Properties
  Accessible surface: 441.779  Positive charged surface: 248.325  Negative charged surface: 193.454  Volume: 213.25
  Hydrophobic surface: 188.443  Hydrophilic surface: 253.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.