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ENAMINE-ZINC00351643

 MMsINC code: MMs01228733
Type: Neutral
Formula: C20H17NS2
SMILES:   S1c2c(N=C(CC1c1sccc1)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C20H17NS2/c1-14-8-10-15(11-9-14)17-13-20(19-7-4-12-22-19)23-18-6-3-2-5-16(18)21-17/h2-12,20H,13H2,1H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.495 g/mol  logS: -6.70907  SlogP: 6.50992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507126  Sterimol/B1: 3.37482  Sterimol/B2: 3.81979  Sterimol/B3: 6.38461
  Sterimol/B4: 7.61545  Sterimol/L: 13.9934 
 
 Surface and Volume Properties
  Accessible surface: 577.576  Positive charged surface: 294.501  Negative charged surface: 283.076  Volume: 322.875
  Hydrophobic surface: 546.038  Hydrophilic surface: 31.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.