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NCID-ZINC01568741

 MMsINC code: MMs02229493
Type: Neutral
Formula: C12H22N2O3S
SMILES:   S1CCN(C(=O)N)C1(CCCC)CC(OCC)=O
InChI:   InChI=1/C12H22N2O3S/c1-3-5-6-12(9-10(15)17-4-2)14(11(13)16)7-8-18-12/h3-9H2,1-2H3,(H2,13,16)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=11.2413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.385 g/mol  logS: -2.97773  SlogP: 1.9536  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167792  Sterimol/B1: 2.82735  Sterimol/B2: 4.27775  Sterimol/B3: 4.37502
  Sterimol/B4: 7.30907  Sterimol/L: 14.4844 
 
 Surface and Volume Properties
  Accessible surface: 510.94  Positive charged surface: 378.95  Negative charged surface: 131.989  Volume: 263.625
  Hydrophobic surface: 333.513  Hydrophilic surface: 177.427
 
 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.