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PUBCHEM-ZINC02172698

 MMsINC code: MMs02880760
Type: Neutral
Formula: C11H22N2O3S
SMILES:   S(CCC(NC(=O)C(N)CCC)C(OC)=O)C
InChI:   InChI=1/C11H22N2O3S/c1-4-5-8(12)10(14)13-9(6-7-17-3)11(15)16-2/h8-9H,4-7,12H2,1-3H3,(H,13,14)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.374 g/mol  logS: -2.10049  SlogP: 0.5247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643739  Sterimol/B1: 2.83949  Sterimol/B2: 3.45356  Sterimol/B3: 5.36644
  Sterimol/B4: 7.11764  Sterimol/L: 14.8526 
 
 Surface and Volume Properties
  Accessible surface: 539.62  Positive charged surface: 383.893  Negative charged surface: 155.728  Volume: 259.125
  Hydrophobic surface: 362.374  Hydrophilic surface: 177.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02880761
PUBCHEM-ZINC02172698