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PUBCHEM-ZINC06865144

MMsINC code: MMs03883270

Type: Neutral
Formula: C10H15N3O2S
SMILES:   S(=O)(=O)(N)c1cnccc1N1CCCCC1
InChI:   InChI=1/C10H15N3O2S/c11-16(14,15)10-8-12-5-4-9(10)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H2,11,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.315 g/mol  logS: -1.03491  SlogP: 0.7193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224035  Sterimol/B1: 2.97387  Sterimol/B2: 3.22887  Sterimol/B3: 3.87453
  Sterimol/B4: 6.85474  Sterimol/L: 11.3325 
 
 Surface and Volume Properties
  Accessible surface: 407.511  Positive charged surface: 295.423  Negative charged surface: 112.088  Volume: 214.625
  Hydrophobic surface: 275.293  Hydrophilic surface: 132.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.