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IBS-ZINC02382942

 MMsINC code: MMs01848202
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)=63.6254 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: 0.0943918  Sterimol/B1: 2.76811  Sterimol/B2: 3.26688  Sterimol/B3: 6.04161
  Sterimol/B4: 6.97249  Sterimol/L: 17.7582 
 
 Surface and Volume Properties
  Accessible surface: 605.234  Positive charged surface: 279.237  Negative charged surface: 325.997  Volume: 330.25
  Hydrophobic surface: 389.359  Hydrophilic surface: 215.875
 
 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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Parent related molecule:


MMs01848201
IBS-ZINC02382942