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PUBCHEM-ZINC06055059

 MMsINC code: MMs03516279
Type: Neutral
Formula: C18H12N4O4S
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)/b13-8+,19-15+

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Potential Energy
Epot(MMFF94)=89.9551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.384 g/mol  logS: -6.19157  SlogP: 2.92627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0142771  Sterimol/B1: 2.21352  Sterimol/B2: 2.32878  Sterimol/B3: 3.63356
  Sterimol/B4: 10.6981  Sterimol/L: 15.9008 
 
 Surface and Volume Properties
  Accessible surface: 592.191  Positive charged surface: 277.069  Negative charged surface: 315.122  Volume: 323.5
  Hydrophobic surface: 275.766  Hydrophilic surface: 316.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03516280
PUBCHEM-ZINC06055059