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MAYBRIDGE-ZINC00090243

 MMsINC code: MMs02130140
Type: Neutral
Formula: C10H14N2OS
SMILES:   S=C1NC(=O)C(CC=C)=C(N1)CCC
InChI:   InChI=1/C10H14N2OS/c1-3-5-7-8(6-4-2)11-10(14)12-9(7)13/h3H,1,4-6H2,2H3,(H2,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-1.21106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.301 g/mol  logS: -3.6858  SlogP: 1.621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133819  Sterimol/B1: 2.74227  Sterimol/B2: 3.29481  Sterimol/B3: 3.74903
  Sterimol/B4: 7.94053  Sterimol/L: 10.5971 
 
 Surface and Volume Properties
  Accessible surface: 427.39  Positive charged surface: 239.396  Negative charged surface: 187.994  Volume: 205.75
  Hydrophobic surface: 192.051  Hydrophilic surface: 235.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.