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CHEMDIV-ZINC03022172

 MMsINC code: MMs00903088
Type: Neutral
Formula: C25H25ClFN3O3S
SMILES:   Clc1cc(N2CCN(S(=O)(=O)c3cc(ccc3F)C(=O)Nc3ccc(cc3)CC)CC2)ccc1
InChI:   InChI=1/C25H25ClFN3O3S/c1-2-18-6-9-21(10-7-18)28-25(31)19-8-11-23(27)24(16-19)34(32,33)30-14-12-29(13-15-30)22-5-3-4-20(26)17-22/h3-11,16-17H,2,12-15H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.01 g/mol  logS: -7.15743  SlogP: 4.80467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028837  Sterimol/B1: 3.66921  Sterimol/B2: 4.20421  Sterimol/B3: 4.42697
  Sterimol/B4: 6.21781  Sterimol/L: 25.0812 
 
 Surface and Volume Properties
  Accessible surface: 768.877  Positive charged surface: 415.701  Negative charged surface: 353.177  Volume: 445.75
  Hydrophobic surface: 643.463  Hydrophilic surface: 125.414
 
 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.