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ENAMINE-ZINC06852811

 MMsINC code: MMs01707038
Type: Neutral
Formula: C15H16N2OS2
SMILES:   s1c(C(=O)NC2CCSc3c2cccc3)c(nc1C)C
InChI:   InChI=1/C15H16N2OS2/c1-9-14(20-10(2)16-9)15(18)17-12-7-8-19-13-6-4-3-5-11(12)13/h3-6,12H,7-8H2,1-2H3,(H,17,18)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=51.9038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.438 g/mol  logS: -3.99915  SlogP: 3.82234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135451  Sterimol/B1: 2.09968  Sterimol/B2: 3.62418  Sterimol/B3: 6.16588
  Sterimol/B4: 6.17916  Sterimol/L: 14.5316 
 
 Surface and Volume Properties
  Accessible surface: 521.656  Positive charged surface: 300.453  Negative charged surface: 221.203  Volume: 277.25
  Hydrophobic surface: 446.966  Hydrophilic surface: 74.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.