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AURORAFEINCHEMIE-ZINC02432388

 MMsINC code: MMs00453476
Type: Neutral
Formula: C11H22N2O3S
SMILES:   S(CCC(NC(=O)NC(CC)C)C(OC)=O)C
InChI:   InChI=1/C11H22N2O3S/c1-5-8(2)12-11(15)13-9(6-7-17-4)10(14)16-3/h8-9H,5-7H2,1-4H3,(H2,12,13,15)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=6.22909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.374 g/mol  logS: -2.06234  SlogP: 1.3788  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0566981  Sterimol/B1: 2.87201  Sterimol/B2: 3.05606  Sterimol/B3: 4.35147
  Sterimol/B4: 8.32303  Sterimol/L: 12.8598 
 
 Surface and Volume Properties
  Accessible surface: 541.419  Positive charged surface: 383.03  Negative charged surface: 158.389  Volume: 261.375
  Hydrophobic surface: 384.837  Hydrophilic surface: 156.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.