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IFLAB-ZINC05240725

 MMsINC code: MMs02080814
Type: Neutral
Formula: C18H18N2OS2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1ccccc1SCC
InChI:   InChI=1/C18H18N2OS2/c1-2-22-15-9-5-4-8-13(15)17(21)20-18-14(11-19)12-7-3-6-10-16(12)23-18/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=86.9405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -6.10823  SlogP: 4.86282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138309  Sterimol/B1: 1.969  Sterimol/B2: 2.92956  Sterimol/B3: 2.9852
  Sterimol/B4: 9.15654  Sterimol/L: 16.3612 
 
 Surface and Volume Properties
  Accessible surface: 589.394  Positive charged surface: 364.03  Negative charged surface: 225.364  Volume: 323.875
  Hydrophobic surface: 457.705  Hydrophilic surface: 131.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.