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IFLAB-ZINC04585743

 MMsINC code: MMs02063859
Type: Neutral
Formula: C18H18N2O3S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1ccccc1S(=O)(=O)CC
InChI:   InChI=1/C18H18N2O3S2/c1-2-25(22,23)16-10-6-4-8-13(16)17(21)20-18-14(11-19)12-7-3-5-9-15(12)24-18/h4,6,8,10H,2-3,5,7,9H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=92.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.485 g/mol  logS: -5.22752  SlogP: 3.54442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326391  Sterimol/B1: 1.99365  Sterimol/B2: 2.48588  Sterimol/B3: 4.20549
  Sterimol/B4: 9.63645  Sterimol/L: 16.0255 
 
 Surface and Volume Properties
  Accessible surface: 587.898  Positive charged surface: 341.669  Negative charged surface: 246.229  Volume: 329.875
  Hydrophobic surface: 438.331  Hydrophilic surface: 149.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.