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OAKWOOD-ZINC04298840

 MMsINC code: MMs02552405
Type: Neutral
Formula: C10H16N2OS
SMILES:   s1cc(nc1CNCC1OCCC1)C
InChI:   InChI=1/C10H16N2OS/c1-8-7-14-10(12-8)6-11-5-9-3-2-4-13-9/h7,9,11H,2-6H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=38.7063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.317 g/mol  logS: -0.83524  SlogP: 1.98652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549183  Sterimol/B1: 2.71612  Sterimol/B2: 2.77374  Sterimol/B3: 3.76636
  Sterimol/B4: 5.31134  Sterimol/L: 14.6542 
 
 Surface and Volume Properties
  Accessible surface: 458.648  Positive charged surface: 323.697  Negative charged surface: 134.951  Volume: 209.625
  Hydrophobic surface: 417.246  Hydrophilic surface: 41.402
 
 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


MMs02552406
OAKWOOD-ZINC04298840