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CHEMSTAR-ZINC04122682

 MMsINC code: MMs01107316
Type: Neutral
Formula: C22H16ClF5N4O2S
SMILES:   Clc1cc(NC(=S)NC(=O)c2occc2)ccc1N1CCN(CC1)c1c(F)c(F)c(F)c(F)c
1F
InChI:   InChI=1/C22H16ClF5N4O2S/c23-12-10-11(29-22(35)30-21(33)14-2-1-9-34-14)3-4-13(12)31-5-7-32(8-6-31)20-18(27)16(25)15(24)17(26)19(20)28/h1-4,9-10H,5-8H2,(H2,29,30,33,35)

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Potential Energy
Epot(MMFF94)=273.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.905 g/mol  logS: -8.57712  SlogP: 5.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215954  Sterimol/B1: 3.12953  Sterimol/B2: 3.3911  Sterimol/B3: 3.81991
  Sterimol/B4: 6.46012  Sterimol/L: 24.024 
 
 Surface and Volume Properties
  Accessible surface: 731.293  Positive charged surface: 348.153  Negative charged surface: 383.14  Volume: 410.75
  Hydrophobic surface: 586.195  Hydrophilic surface: 145.098
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.