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IBS-ZINC02420343

 MMsINC code: MMs01858241
Type: Neutral
Formula: C11H21N3O3S
SMILES:   S(CCC(NC(=O)N1CCN(CC1)C)C(O)=O)C
InChI:   InChI=1/C11H21N3O3S/c1-13-4-6-14(7-5-13)11(17)12-9(10(15)16)3-8-18-2/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=33.8715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.373 g/mol  logS: -0.73456  SlogP: 0.1497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994171  Sterimol/B1: 2.73081  Sterimol/B2: 4.08367  Sterimol/B3: 4.57961
  Sterimol/B4: 6.83347  Sterimol/L: 14.7886 
 
 Surface and Volume Properties
  Accessible surface: 523.447  Positive charged surface: 389.601  Negative charged surface: 133.845  Volume: 263.125
  Hydrophobic surface: 366.883  Hydrophilic surface: 156.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.