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PUBCHEM-ZINC00180156

 MMsINC code: MMs02636891
Type: Neutral
Formula: C7H12N2OS
SMILES:   S=C1NC(CC(C)C)C(=O)N1
InChI:   InChI=1/C7H12N2OS/c1-4(2)3-5-6(10)9-7(11)8-5/h4-5H,3H2,1-2H3,(H2,8,9,10,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=5.47578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.252 g/mol  logS: -2.93486  SlogP: 0.4054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202696  Sterimol/B1: 2.21076  Sterimol/B2: 3.62104  Sterimol/B3: 4.52064
  Sterimol/B4: 5.02811  Sterimol/L: 11.0364 
 
 Surface and Volume Properties
  Accessible surface: 364.242  Positive charged surface: 204.165  Negative charged surface: 160.077  Volume: 162.25
  Hydrophobic surface: 140.783  Hydrophilic surface: 223.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.