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PUBCHEM-ZINC06228359

 MMsINC code: MMs03623368
Type: Neutral
Formula: C12H23N3O3S
SMILES:   S(CCC(NC(=O)N1CCN(CC1)C)C(OC)=O)C
InChI:   InChI=1/C12H23N3O3S/c1-14-5-7-15(8-6-14)12(17)13-10(4-9-19-3)11(16)18-2/h10H,4-9H2,1-3H3,(H,13,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=42.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.4 g/mol  logS: -1.14689  SlogP: 0.2381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103594  Sterimol/B1: 2.63023  Sterimol/B2: 4.85703  Sterimol/B3: 5.09736
  Sterimol/B4: 7.1236  Sterimol/L: 14.7841 
 
 Surface and Volume Properties
  Accessible surface: 558.97  Positive charged surface: 443.934  Negative charged surface: 115.036  Volume: 280
  Hydrophobic surface: 457.688  Hydrophilic surface: 101.282
 
 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


MMs03623369
PUBCHEM-ZINC06228359