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MAYBRIDGE-ZINC01040556

 MMsINC code: MMs02153791
Type: Neutral
Formula: C18H14ClF3N2O3S2
SMILES:   Clc1cc2c(sc(CC(=O)NNS(=O)(=O)c3ccccc3C(F)(F)F)c2C)cc1
InChI:   InChI=1/C18H14ClF3N2O3S2/c1-10-12-8-11(19)6-7-14(12)28-15(10)9-17(25)23-24-29(26,27)16-5-3-2-4-13(16)18(20,21)22/h2-8,24H,9H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=115.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.9 g/mol  logS: -7.22402  SlogP: 4.74559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657387  Sterimol/B1: 2.62909  Sterimol/B2: 2.69028  Sterimol/B3: 5.86087
  Sterimol/B4: 6.03407  Sterimol/L: 18.7847 
 
 Surface and Volume Properties
  Accessible surface: 642.358  Positive charged surface: 244.317  Negative charged surface: 392.618  Volume: 355.5
  Hydrophobic surface: 465.384  Hydrophilic surface: 176.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.