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CHEMBRIDGE-ZINC00452765

 MMsINC code: MMs00619263
Type: Neutral
Formula: C20H18N2OS
SMILES:   S=C(Nc1cc2c(cc1)cccc2)NC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H18N2OS/c1-13-7-8-17(11-14(13)2)19(23)22-20(24)21-18-10-9-15-5-3-4-6-16(15)12-18/h3-12H,1-2H3,(H2,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.443 g/mol  logS: -7.64408  SlogP: 4.58344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167687  Sterimol/B1: 2.36564  Sterimol/B2: 3.71526  Sterimol/B3: 3.7435
  Sterimol/B4: 5.05259  Sterimol/L: 19.1973 
 
 Surface and Volume Properties
  Accessible surface: 593.53  Positive charged surface: 314.435  Negative charged surface: 269.832  Volume: 323.25
  Hydrophobic surface: 484.993  Hydrophilic surface: 108.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.