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IBS-ZINC01216733

 MMsINC code: MMs01762640
Type: Neutral
Formula: C17H11N3O4S2
SMILES:   S\1\C(=C/2\c3c(NC\2=O)cccc3)\C(=O)N/C/1=N/S(=O)(=O)c1ccccc1
InChI:   InChI=1/C17H11N3O4S2/c21-15-13(11-8-4-5-9-12(11)18-15)14-16(22)19-17(25-14)20-26(23,24)10-6-2-1-3-7-10/h1-9H,(H,18,21)(H,19,20,22)/b14-13+

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Potential Energy
Epot(MMFF94)=46.5692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.424 g/mol  logS: -5.5929  SlogP: 1.9577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332813  Sterimol/B1: 3.61718  Sterimol/B2: 3.61823  Sterimol/B3: 4.75354
  Sterimol/B4: 5.75789  Sterimol/L: 18.3953 
 
 Surface and Volume Properties
  Accessible surface: 583.553  Positive charged surface: 286.928  Negative charged surface: 296.625  Volume: 315.5
  Hydrophobic surface: 357.407  Hydrophilic surface: 226.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.