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IBS-ZINC02382942

 MMsINC code: MMs01848201
Type: Neutral
Formula: C18H15N3O5S
SMILES:   S(\C(=C\c1oc(cc1)-c1cc(ccc1C)C(O)=O)\C(O)=O)c1nc([nH]n1)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)/b15-8+

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Potential Energy
Epot(MMFF94)=77.7711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -6.52399  SlogP: 3.59754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620903  Sterimol/B1: 2.16075  Sterimol/B2: 3.04561  Sterimol/B3: 5.46844
  Sterimol/B4: 7.69519  Sterimol/L: 18.9969 
 
 Surface and Volume Properties
  Accessible surface: 637.403  Positive charged surface: 359.599  Negative charged surface: 277.804  Volume: 335.125
  Hydrophobic surface: 403.347  Hydrophilic surface: 234.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs01848202
IBS-ZINC02382942