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PUBCHEM-ZINC00481474

MMsINC code: MMs02690239

Type: Neutral
Formula: C15H24N4O2S
SMILES:   S(=O)(=O)(NC(C)C)c1cnccc1N1CCN(CC1)CC=C
InChI:   InChI=1/C15H24N4O2S/c1-4-7-18-8-10-19(11-9-18)14-5-6-16-12-15(14)22(20,21)17-13(2)3/h4-6,12-13,17H,1,7-11H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.9979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.449 g/mol  logS: -1.08951  SlogP: 1.0763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140892  Sterimol/B1: 2.03177  Sterimol/B2: 3.59266  Sterimol/B3: 4.43061
  Sterimol/B4: 8.91591  Sterimol/L: 14.5315 
 
 Surface and Volume Properties
  Accessible surface: 542.679  Positive charged surface: 377.063  Negative charged surface: 165.616  Volume: 314.25
  Hydrophobic surface: 359.68  Hydrophilic surface: 182.999
 
 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


MMs02690240
PUBCHEM-ZINC00481474