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NCID-ZINC01573694

 MMsINC code: MMs02233050
Type: Neutral
Formula: C15H20N2OS2
SMILES:   s1c2cc(NC(=O)C)ccc2nc1SCCCCCC
InChI:   InChI=1/C15H20N2OS2/c1-3-4-5-6-9-19-15-17-13-8-7-12(16-11(2)18)10-14(13)20-15/h7-8,10H,3-6,9H2,1-2H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=34.5713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.47 g/mol  logS: -5.97722  SlogP: 4.9271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111182  Sterimol/B1: 2.59175  Sterimol/B2: 2.61865  Sterimol/B3: 3.43168
  Sterimol/B4: 5.32857  Sterimol/L: 20.883 
 
 Surface and Volume Properties
  Accessible surface: 596.009  Positive charged surface: 369.701  Negative charged surface: 226.308  Volume: 297.5
  Hydrophobic surface: 463.74  Hydrophilic surface: 132.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.