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PUBCHEM-ZINC02598086

MMsINC code: MMs02905647

Type: Neutral
Formula: C12H14N4O2S
SMILES:   S(=O)(=O)(Nc1ncc(cn1)CC)c1ccc(N)cc1
InChI:   InChI=1/C12H14N4O2S/c1-2-9-7-14-12(15-8-9)16-19(17,18)11-5-3-10(13)4-6-11/h3-8H,2,13H2,1H3,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-1.69196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.336 g/mol  logS: -2.94789  SlogP: 1.42197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947957  Sterimol/B1: 2.46003  Sterimol/B2: 2.98363  Sterimol/B3: 4.50511
  Sterimol/B4: 7.16391  Sterimol/L: 12.6004 
 
 Surface and Volume Properties
  Accessible surface: 479.794  Positive charged surface: 303.196  Negative charged surface: 176.598  Volume: 245.875
  Hydrophobic surface: 282.252  Hydrophilic surface: 197.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.