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PUBCHEM-ZINC06175077

 MMsINC code: MMs03581142
Type: Neutral
Formula: C11H20N2O3S
SMILES:   S(CCC(NC(=O)N1CCCCC1)C(O)=O)C
InChI:   InChI=1/C11H20N2O3S/c1-17-8-5-9(10(14)15)12-11(16)13-6-3-2-4-7-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.84707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.358 g/mol  logS: -1.44198  SlogP: 1.3882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1113  Sterimol/B1: 2.09337  Sterimol/B2: 3.5278  Sterimol/B3: 3.96229
  Sterimol/B4: 8.78256  Sterimol/L: 13.7841 
 
 Surface and Volume Properties
  Accessible surface: 502.434  Positive charged surface: 344.014  Negative charged surface: 158.42  Volume: 247.875
  Hydrophobic surface: 349.413  Hydrophilic surface: 153.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03581143
PUBCHEM-ZINC06175077