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CHEMDIV-ZINC03023100

 MMsINC code: MMs00903460
Type: Neutral
Formula: C25H25ClFN3O3S
SMILES:   Clc1cc(N2CCN(S(=O)(=O)c3cc(C(=O)Nc4cccc(C)c4C)c(F)cc3)CC2)cc
c1
InChI:   InChI=1/C25H25ClFN3O3S/c1-17-5-3-8-24(18(17)2)28-25(31)22-16-21(9-10-23(22)27)34(32,33)30-13-11-29(12-14-30)20-7-4-6-19(26)15-20/h3-10,15-16H,11-14H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.01 g/mol  logS: -6.80268  SlogP: 4.85914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537082  Sterimol/B1: 2.51746  Sterimol/B2: 3.38066  Sterimol/B3: 5.16428
  Sterimol/B4: 10.2062  Sterimol/L: 20.7839 
 
 Surface and Volume Properties
  Accessible surface: 760.797  Positive charged surface: 401.899  Negative charged surface: 358.898  Volume: 442.625
  Hydrophobic surface: 667.171  Hydrophilic surface: 93.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.