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ENAMINE-ZINC07016046

 MMsINC code: MMs01720857
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2CC(CCc2c2c1N=C(SCC(=O)c1[nH]ccc1)N(CC=C)C2=O)C
InChI:   InChI=1/C20H21N3O2S2/c1-3-9-23-19(25)17-13-7-6-12(2)10-16(13)27-18(17)22-20(23)26-11-15(24)14-5-4-8-21-14/h3-5,8,12,21H,1,6-7,9-11H2,2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=40.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -5.89396  SlogP: 4.44634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229527  Sterimol/B1: 2.93664  Sterimol/B2: 3.28429  Sterimol/B3: 3.77034
  Sterimol/B4: 8.83935  Sterimol/L: 19.0784 
 
 Surface and Volume Properties
  Accessible surface: 655.494  Positive charged surface: 394.788  Negative charged surface: 260.706  Volume: 366.625
  Hydrophobic surface: 448.802  Hydrophilic surface: 206.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.