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ENAMINE-ZINC03313513

 MMsINC code: MMs01365410
Type: Neutral
Formula: C22H24N2O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)c1ccccc1)N(C(CC)C)C2=O
InChI:   InChI=1/C22H24N2O2S2/c1-3-14(2)24-21(26)19-16-11-7-8-12-18(16)28-20(19)23-22(24)27-13-17(25)15-9-5-4-6-10-15/h4-6,9-10,14H,3,7-8,11-13H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=61.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -7.14256  SlogP: 5.48474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507913  Sterimol/B1: 2.34053  Sterimol/B2: 2.94417  Sterimol/B3: 6.08902
  Sterimol/B4: 9.29857  Sterimol/L: 18.5472 
 
 Surface and Volume Properties
  Accessible surface: 675.531  Positive charged surface: 421.116  Negative charged surface: 254.415  Volume: 385
  Hydrophobic surface: 568.934  Hydrophilic surface: 106.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.