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ENAMINE-ZINC03297657

 MMsINC code: MMs01356827
Type: Neutral
Formula: C24H19ClFN3O3S3
SMILES:   Clc1ccc(cc1S(=O)(=O)N(CC=C)c1ccc(F)cc1)C(=O)Nc1cc2sc(SC)nc2c
c1
InChI:   InChI=1/C24H19ClFN3O3S3/c1-3-12-29(18-8-5-16(26)6-9-18)35(31,32)22-13-15(4-10-19(22)25)23(30)27-17-7-11-20-21(14-17)34-24(28-20)33-2/h3-11,13-14H,1,12H2,2H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=111.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.083 g/mol  logS: -8.92604  SlogP: 6.4443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431136  Sterimol/B1: 3.68716  Sterimol/B2: 4.56427  Sterimol/B3: 4.96004
  Sterimol/B4: 6.7068  Sterimol/L: 22.9599 
 
 Surface and Volume Properties
  Accessible surface: 775.376  Positive charged surface: 340.872  Negative charged surface: 434.504  Volume: 456.625
  Hydrophobic surface: 579.688  Hydrophilic surface: 195.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.