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NCID-ZINC01621204

 MMsINC code: MMs02269150
Type: Neutral
Formula: C10H9N3O2S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(N=C)cc1
InChI:   InChI=1/C10H9N3O2S2/c1-11-8-2-4-9(5-3-8)17(14,15)13-10-12-6-7-16-10/h2-7H,1H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.333 g/mol  logS: -2.37613  SlogP: 2.276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103136  Sterimol/B1: 3.06155  Sterimol/B2: 3.32951  Sterimol/B3: 4.12213
  Sterimol/B4: 6.55015  Sterimol/L: 13.1634 
 
 Surface and Volume Properties
  Accessible surface: 436.395  Positive charged surface: 251.932  Negative charged surface: 184.463  Volume: 219.25
  Hydrophobic surface: 267.198  Hydrophilic surface: 169.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.