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PUBCHEM-ZINC02664002

 MMsINC code: MMs02908492
Type: Neutral
Formula: C18H22N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)NC1CCCC(C)C1C)cccc2
InChI:   InChI=1/C18H22N4OS2/c1-11-6-5-7-13(12(11)2)19-16(23)10-24-17-20-21-18-22(17)14-8-3-4-9-15(14)25-18/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,19,23)/t11-,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=83.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.533 g/mol  logS: -6.89088  SlogP: 3.7649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304529  Sterimol/B1: 2.44871  Sterimol/B2: 4.81003  Sterimol/B3: 4.8591
  Sterimol/B4: 4.97131  Sterimol/L: 19.388 
 
 Surface and Volume Properties
  Accessible surface: 623.256  Positive charged surface: 352.533  Negative charged surface: 270.722  Volume: 346.75
  Hydrophobic surface: 458.228  Hydrophilic surface: 165.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.