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ENAMINE-ZINC06078836

 MMsINC code: MMs01652880
Type: Neutral
Formula: C21H20N2O2S2
SMILES:   s1cc(c2c1N=C(SC1CCCCC1=O)N(CC=C)C2=O)-c1ccccc1
InChI:   InChI=1/C21H20N2O2S2/c1-2-12-23-20(25)18-15(14-8-4-3-5-9-14)13-26-19(18)22-21(23)27-17-11-7-6-10-16(17)24/h2-5,8-9,13,17H,1,6-7,10-12H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=53.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -6.98834  SlogP: 5.2893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554696  Sterimol/B1: 2.097  Sterimol/B2: 3.08924  Sterimol/B3: 4.1341
  Sterimol/B4: 9.57027  Sterimol/L: 17.5842 
 
 Surface and Volume Properties
  Accessible surface: 626.893  Positive charged surface: 362.186  Negative charged surface: 264.707  Volume: 366.75
  Hydrophobic surface: 518.851  Hydrophilic surface: 108.042
 
 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.