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IBS-ZINC05070917

 MMsINC code: MMs01921154
Type: Ionized
Formula: C19H16N3O3S-
SMILES:   S(\C(=C/c1ccccc1OCc1ccccc1)\C(=O)[O-])c1[nH]nc(n1)C
InChI:   InChI=1/C19H17N3O3S/c1-13-20-19(22-21-13)26-17(18(23)24)11-15-9-5-6-10-16(15)25-12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,23,24)(H,20,21,22)/p-1/b17-11+

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Potential Energy
Epot(MMFF94)=64.4057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -6.01265  SlogP: 2.84162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076396  Sterimol/B1: 2.33899  Sterimol/B2: 4.46566  Sterimol/B3: 5.20113
  Sterimol/B4: 8.38093  Sterimol/L: 16.1206 
 
 Surface and Volume Properties
  Accessible surface: 597.379  Positive charged surface: 307.691  Negative charged surface: 289.688  Volume: 334.75
  Hydrophobic surface: 469.522  Hydrophilic surface: 127.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01921153
IBS-ZINC05070917