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IFLAB-ZINC05241102

 MMsINC code: MMs02081037
Type: Neutral
Formula: C18H20N2O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1cc(SCC)ccc1
InChI:   InChI=1/C18H20N2O2S2/c1-2-23-12-7-5-6-11(10-12)17(22)20-18-15(16(19)21)13-8-3-4-9-14(13)24-18/h5-7,10H,2-4,8-9H2,1H3,(H2,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=67.4283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.502 g/mol  logS: -6.00942  SlogP: 4.09004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158578  Sterimol/B1: 2.95369  Sterimol/B2: 3.18254  Sterimol/B3: 3.29119
  Sterimol/B4: 6.51673  Sterimol/L: 19.7725 
 
 Surface and Volume Properties
  Accessible surface: 615.588  Positive charged surface: 380.446  Negative charged surface: 235.141  Volume: 330.25
  Hydrophobic surface: 435.34  Hydrophilic surface: 180.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.