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PUBCHEM-ZINC06055059

 MMsINC code: MMs03516280
Type: Ionized
Formula: C18H11N4O4S-
SMILES:   S1C=2N(NC1=C)C(=N)\C(=C\c1oc(cc1)-c1ccc(cc1)C(=O)[O-])\C(=O)
N=2
InChI:   InChI=1/C18H12N4O4S/c1-9-21-22-15(19)13(16(23)20-18(22)27-9)8-12-6-7-14(26-12)10-2-4-11(5-3-10)17(24)25/h2-8,19,21H,1H2,(H,24,25)/p-1/b13-8+,19-15+

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Potential Energy
Epot(MMFF94)=58.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.376 g/mol  logS: -6.45202  SlogP: 1.59157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.019789  Sterimol/B1: 2.18948  Sterimol/B2: 2.31112  Sterimol/B3: 3.13881
  Sterimol/B4: 9.99868  Sterimol/L: 15.9065 
 
 Surface and Volume Properties
  Accessible surface: 591.056  Positive charged surface: 260.297  Negative charged surface: 330.759  Volume: 322.125
  Hydrophobic surface: 281.349  Hydrophilic surface: 309.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03516279
PUBCHEM-ZINC06055059