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NCID-ZINC02035542

 MMsINC code: MMs02378838
Type: Neutral
Formula: C9H16N2OS
SMILES:   S1C(CCCC)(CC)C(=O)N=C1N
InChI:   InChI=1/C9H16N2OS/c1-3-5-6-9(4-2)7(12)11-8(10)13-9/h3-6H2,1-2H3,(H2,10,11,12)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=8.69298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.306 g/mol  logS: -3.63626  SlogP: 1.9135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116795  Sterimol/B1: 3.56052  Sterimol/B2: 3.95825  Sterimol/B3: 4.33613
  Sterimol/B4: 4.86677  Sterimol/L: 12.0844 
 
 Surface and Volume Properties
  Accessible surface: 404.064  Positive charged surface: 264.292  Negative charged surface: 139.772  Volume: 197.875
  Hydrophobic surface: 215.304  Hydrophilic surface: 188.76
 
 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.