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IFLAB-ZINC04315049

 MMsINC code: MMs02039153
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.47 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: 0.25633  Sterimol/B1: 2.49874  Sterimol/B2: 3.09733  Sterimol/B3: 5.17574
  Sterimol/B4: 9.46297  Sterimol/L: 13.2805 
 
 Surface and Volume Properties
  Accessible surface: 557.957  Positive charged surface: 319.617  Negative charged surface: 235.466  Volume: 346.75
  Hydrophobic surface: 460.087  Hydrophilic surface: 97.87
 
 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.