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OTAVA-ZINC01935744

 MMsINC code: MMs02569982
Type: Neutral
Formula: C18H18N2O2S2
SMILES:   s1cc(c2c1ncnc2SC(C(OCCC)=O)C)-c1ccccc1
InChI:   InChI=1/C18H18N2O2S2/c1-3-9-22-18(21)12(2)24-17-15-14(13-7-5-4-6-8-13)10-23-16(15)19-11-20-17/h4-8,10-12H,3,9H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=95.9744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -7.57607  SlogP: 4.7921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518071  Sterimol/B1: 2.89787  Sterimol/B2: 4.08158  Sterimol/B3: 5.39866
  Sterimol/B4: 7.0924  Sterimol/L: 17.1053 
 
 Surface and Volume Properties
  Accessible surface: 597.204  Positive charged surface: 366.625  Negative charged surface: 226.653  Volume: 330.25
  Hydrophobic surface: 461.712  Hydrophilic surface: 135.492
 
 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.