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ENAMINE-ZINC03343699

MMsINC code: MMs01384721

Type: Neutral
Formula: C25H20ClFN2O3S
SMILES:   Clc1cc2c(nc(cc2-c2ccccc2F)-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChI:   InChI=1/C25H20ClFN2O3S/c26-18-7-10-24-22(15-18)21(20-3-1-2-4-23(20)27)16-25(28-24)17-5-8-19(9-6-17)33(30,31)29-11-13-32-14-12-29/h1-10,15-16H,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.963 g/mol  logS: -8.02929  SlogP: 5.3822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424526  Sterimol/B1: 2.32587  Sterimol/B2: 2.45335  Sterimol/B3: 5.16942
  Sterimol/B4: 9.67281  Sterimol/L: 18.8246 
 
 Surface and Volume Properties
  Accessible surface: 718.995  Positive charged surface: 372.226  Negative charged surface: 335.746  Volume: 420.125
  Hydrophobic surface: 632.291  Hydrophilic surface: 86.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0

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Ions/Tautomers related molecules: no related molecules available.