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CHEMDIV-ZINC03020785

 MMsINC code: MMs00902802
Type: Neutral
Formula: C21H25FN2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)NCc2ccccc2)c(F)cc1
InChI:   InChI=1/C21H25FN2O3S/c1-15-10-16(2)14-24(13-15)28(26,27)18-8-9-20(22)19(11-18)21(25)23-12-17-6-4-3-5-7-17/h3-9,11,15-16H,10,12-14H2,1-2H3,(H,23,25)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.506 g/mol  logS: -4.66514  SlogP: 3.6887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121092  Sterimol/B1: 3.0486  Sterimol/B2: 4.00469  Sterimol/B3: 5.67959
  Sterimol/B4: 6.80418  Sterimol/L: 15.7421 
 
 Surface and Volume Properties
  Accessible surface: 639.528  Positive charged surface: 380.492  Negative charged surface: 259.036  Volume: 372.5
  Hydrophobic surface: 511.342  Hydrophilic surface: 128.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.