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IBS-ZINC00626860

 MMsINC code: MMs01755697
Type: Ionized
Formula: C17H14N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C17H15N3O5S/c1-20-12-8-4-2-6-10(12)15(21)14(17(20)23)16(22)19-11-7-3-5-9-13(11)26(18,24)25/h2-9H,1H3,(H4,18,19,21,22,23,24,25)/p-1

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Potential Energy
Epot(MMFF94)=55.8411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.381 g/mol  logS: -4.0403  SlogP: 1.5424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934871  Sterimol/B1: 2.3671  Sterimol/B2: 3.45876  Sterimol/B3: 4.60769
  Sterimol/B4: 7.54599  Sterimol/L: 16.2756 
 
 Surface and Volume Properties
  Accessible surface: 567.437  Positive charged surface: 287.205  Negative charged surface: 280.232  Volume: 311.875
  Hydrophobic surface: 397.506  Hydrophilic surface: 169.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs01755696
IBS-ZINC00626860