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IFLAB-ZINC04315052

 MMsINC code: MMs02039156
Type: Neutral
Formula: C21H21FN2O2S
SMILES:   S(=O)(=O)(c1cnc2c(cc(F)cc2)c1N1CC(CCC1)C)c1ccccc1
InChI:   InChI=1/C21H21FN2O2S/c1-15-6-5-11-24(14-15)21-18-12-16(22)9-10-19(18)23-13-20(21)27(25,26)17-7-3-2-4-8-17/h2-4,7-10,12-13,15H,5-6,11,14H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.475 g/mol  logS: -5.11628  SlogP: 4.443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266174  Sterimol/B1: 2.13562  Sterimol/B2: 2.66884  Sterimol/B3: 6.14908
  Sterimol/B4: 8.32888  Sterimol/L: 13.5911 
 
 Surface and Volume Properties
  Accessible surface: 551.961  Positive charged surface: 315.725  Negative charged surface: 233.196  Volume: 347.125
  Hydrophobic surface: 457.725  Hydrophilic surface: 94.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.