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PUBCHEM-ZINC04747196

 MMsINC code: MMs03165624
Type: Neutral
Formula: C20H22N2O2S2
SMILES:   S1\C(=C\C=C\2/OC(=CN/2CCCC)c2ccccc2)\C(=O)N(CC)C1=S
InChI:   InChI=1/C20H22N2O2S2/c1-3-5-13-21-14-16(15-9-7-6-8-10-15)24-18(21)12-11-17-19(23)22(4-2)20(25)26-17/h6-12,14H,3-5,13H2,1-2H3/b17-11+,18-12-

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Potential Energy
Epot(MMFF94)=78.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.54 g/mol  logS: -6.96261  SlogP: 4.7228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348847  Sterimol/B1: 2.15317  Sterimol/B2: 2.36969  Sterimol/B3: 4.28359
  Sterimol/B4: 11.5632  Sterimol/L: 18.0386 
 
 Surface and Volume Properties
  Accessible surface: 684.948  Positive charged surface: 384.47  Negative charged surface: 300.478  Volume: 370
  Hydrophobic surface: 496.014  Hydrophilic surface: 188.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.