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PUBCHEM-ZINC02050079

 MMsINC code: MMs02866331
Type: Neutral
Formula: C21H19ClF3N3O3S
SMILES:   Clc1ccccc1C(=O)NC(Nc1sc2c(CCCC2)c1C#N)(C(OCC)=O)C(F)(F)F
InChI:   InChI=1/C21H19ClF3N3O3S/c1-2-31-19(30)20(21(23,24)25,27-17(29)13-8-3-5-9-15(13)22)28-18-14(11-26)12-7-4-6-10-16(12)32-18/h3,5,8-9,28H,2,4,6-7,10H2,1H3,(H,27,29)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=186.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.914 g/mol  logS: -7.13518  SlogP: 5.23542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0520591  Sterimol/B1: 2.43686  Sterimol/B2: 2.71393  Sterimol/B3: 4.79572
  Sterimol/B4: 10.0443  Sterimol/L: 18.2879 
 
 Surface and Volume Properties
  Accessible surface: 678.973  Positive charged surface: 384.474  Negative charged surface: 294.5  Volume: 395.375
  Hydrophobic surface: 492.351  Hydrophilic surface: 186.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.