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IBS-ZINC02382944

 MMsINC code: MMs01848204
Type: Ionized
Formula: C18H13N3O5S-2
SMILES:   S(\C(=C/c1oc(cc1)-c1cc(ccc1C)C(=O)[O-])\C(=O)[O-])c1nc([nH]n
1)C
InChI:   InChI=1/C18H15N3O5S/c1-9-3-4-11(16(22)23)7-13(9)14-6-5-12(26-14)8-15(17(24)25)27-18-19-10(2)20-21-18/h3-8H,1-2H3,(H,22,23)(H,24,25)(H,19,20,21)/p-2/b15-8-

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Potential Energy
Epot(MMFF94)=62.3236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.384 g/mol  logS: -7.04489  SlogP: 0.92814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164094  Sterimol/B1: 2.4402  Sterimol/B2: 5.72499  Sterimol/B3: 5.8912
  Sterimol/B4: 7.05869  Sterimol/L: 14.6651 
 
 Surface and Volume Properties
  Accessible surface: 612.806  Positive charged surface: 289.707  Negative charged surface: 323.099  Volume: 331.75
  Hydrophobic surface: 376.119  Hydrophilic surface: 236.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  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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MMs01848203
IBS-ZINC02382944