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ASINEX-ZINC00171115

 MMsINC code: MMs00083863
Type: Neutral
Formula: C12H20N2OS
SMILES:   S=C1NC(CCC)C(=O)N1C1CCCCC1
InChI:   InChI=1/C12H20N2OS/c1-2-6-10-11(15)14(12(16)13-10)9-7-4-3-5-8-9/h9-10H,2-8H2,1H3,(H,13,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=34.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.371 g/mol  logS: -3.78479  SlogP: 2.2045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866079  Sterimol/B1: 3.07422  Sterimol/B2: 4.19351  Sterimol/B3: 4.41734
  Sterimol/B4: 4.6096  Sterimol/L: 14.7041 
 
 Surface and Volume Properties
  Accessible surface: 456.977  Positive charged surface: 307.655  Negative charged surface: 149.322  Volume: 239.25
  Hydrophobic surface: 323.481  Hydrophilic surface: 133.496
 
 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.