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OTAVA-ZINC01986044

 MMsINC code: MMs02577890
Type: Neutral
Formula: C19H24N2O2S2
SMILES:   s1c2CCCCc2c2c1ncnc2SC(C(OC1CCCCC1)=O)C
InChI:   InChI=1/C19H24N2O2S2/c1-12(19(22)23-13-7-3-2-4-8-13)24-17-16-14-9-5-6-10-15(14)25-18(16)21-11-20-17/h11-13H,2-10H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=61.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.545 g/mol  logS: -7.18066  SlogP: 4.92654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394408  Sterimol/B1: 2.46332  Sterimol/B2: 3.76906  Sterimol/B3: 4.58237
  Sterimol/B4: 7.35755  Sterimol/L: 17.7857 
 
 Surface and Volume Properties
  Accessible surface: 626.309  Positive charged surface: 441.004  Negative charged surface: 179.09  Volume: 350.75
  Hydrophobic surface: 503.621  Hydrophilic surface: 122.688
 
 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.