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CHEMDIV-ZINC02085579

 MMsINC code: MMs00870512
Type: Neutral
Formula: C22H24N2OS2
SMILES:   s1c2CCCCc2c2c1N=C(SCc1ccc(cc1C)C)N(CC=C)C2=O
InChI:   InChI=1/C22H24N2OS2/c1-4-11-24-21(25)19-17-7-5-6-8-18(17)27-20(19)23-22(24)26-13-16-10-9-14(2)12-15(16)3/h4,9-10,12H,1,5-8,11,13H2,2-3H3

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Potential Energy
Epot(MMFF94)=48.4579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.579 g/mol  logS: -7.39909  SlogP: 6.07278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586125  Sterimol/B1: 3.51645  Sterimol/B2: 4.3647  Sterimol/B3: 4.89359
  Sterimol/B4: 7.55693  Sterimol/L: 19.1212 
 
 Surface and Volume Properties
  Accessible surface: 669.791  Positive charged surface: 420.474  Negative charged surface: 249.317  Volume: 384.125
  Hydrophobic surface: 568.907  Hydrophilic surface: 100.884
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.