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CHEMSTAR-ZINC04554243

 MMsINC code: MMs01117870
Type: Neutral
Formula: C7H12N2O2S
SMILES:   S1C(CC)C(=O)N(CCN)C1=O
InChI:   InChI=1/C7H12N2O2S/c1-2-5-6(10)9(4-3-8)7(11)12-5/h5H,2-4,8H2,1H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.78004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.251 g/mol  logS: -1.46145  SlogP: 0.4191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102438  Sterimol/B1: 2.59642  Sterimol/B2: 2.82022  Sterimol/B3: 3.70419
  Sterimol/B4: 4.72887  Sterimol/L: 11.8826 
 
 Surface and Volume Properties
  Accessible surface: 374.477  Positive charged surface: 238.743  Negative charged surface: 135.734  Volume: 172.125
  Hydrophobic surface: 173.532  Hydrophilic surface: 200.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.