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IFLAB-ZINC05145965

 MMsINC code: MMs02072027
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   s1c2CC(CCc2c(C(=O)NC(OCC)=O)c1NC(=O)c1sccc1)C
InChI:   InChI=1/C18H20N2O4S2/c1-3-24-18(23)20-16(22)14-11-7-6-10(2)9-13(11)26-17(14)19-15(21)12-5-4-8-25-12/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,19,21)(H,20,22,23)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=47.8566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -5.66805  SlogP: 4.07294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471271  Sterimol/B1: 2.15265  Sterimol/B2: 2.31082  Sterimol/B3: 4.85921
  Sterimol/B4: 12.5939  Sterimol/L: 16.5017 
 
 Surface and Volume Properties
  Accessible surface: 655.208  Positive charged surface: 385.278  Negative charged surface: 269.931  Volume: 348
  Hydrophobic surface: 495.54  Hydrophilic surface: 159.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.