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CHEMBRIDGE-ZINC00952366

 MMsINC code: MMs00648051
Type: Neutral
Formula: C19H24N2O2S2
SMILES:   s1c2CC(CCc2c2c1ncnc2SCC(OC1CCCCC1)=O)C
InChI:   InChI=1/C19H24N2O2S2/c1-12-7-8-14-15(9-12)25-19-17(14)18(20-11-21-19)24-10-16(22)23-13-5-3-2-4-6-13/h11-13H,2-10H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=55.3098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.545 g/mol  logS: -7.36867  SlogP: 4.78404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0308802  Sterimol/B1: 2.42939  Sterimol/B2: 3.45092  Sterimol/B3: 3.51991
  Sterimol/B4: 9.58199  Sterimol/L: 18.2182 
 
 Surface and Volume Properties
  Accessible surface: 639.063  Positive charged surface: 455.089  Negative charged surface: 178.559  Volume: 352.125
  Hydrophobic surface: 500.068  Hydrophilic surface: 138.995
 
 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.