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MAYBRIDGE-ZINC04333797

 MMsINC code: MMs02167542
Type: Neutral
Formula: C20H20ClFN2OS
SMILES:   Clc1cccc(F)c1CSCCNC(=O)c1[nH]c2c(c1)c(cc(c2)C)C
InChI:   InChI=1/C20H20ClFN2OS/c1-12-8-13(2)14-10-19(24-18(14)9-12)20(25)23-6-7-26-11-15-16(21)4-3-5-17(15)22/h3-5,8-10,24H,6-7,11H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=49.7705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.91 g/mol  logS: -6.71072  SlogP: 5.50684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227819  Sterimol/B1: 2.32175  Sterimol/B2: 3.87291  Sterimol/B3: 4.73793
  Sterimol/B4: 7.10033  Sterimol/L: 21.4484 
 
 Surface and Volume Properties
  Accessible surface: 674.895  Positive charged surface: 355.848  Negative charged surface: 314.285  Volume: 357.5
  Hydrophobic surface: 573.521  Hydrophilic surface: 101.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.