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ASINEX-ZINC04611029

 MMsINC code: MMs00355793
Type: Neutral
Formula: C14H13N3O3S
SMILES:   S(=O)(=O)(N\N=C/1\c2c(NC\1=O)cccc2)C1CC=CC=C1
InChI:   InChI=1/C14H13N3O3S/c18-14-13(11-8-4-5-9-12(11)15-14)16-17-21(19,20)10-6-2-1-3-7-10/h1-6,8-10,17H,7H2,(H,15,16,18)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.342 g/mol  logS: -3.38091  SlogP: 1.1469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490913  Sterimol/B1: 2.61318  Sterimol/B2: 3.10709  Sterimol/B3: 3.8147
  Sterimol/B4: 6.89283  Sterimol/L: 14.5339 
 
 Surface and Volume Properties
  Accessible surface: 492.898  Positive charged surface: 269.63  Negative charged surface: 223.267  Volume: 259
  Hydrophobic surface: 323.641  Hydrophilic surface: 169.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.