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CHEMDIV-ZINC04100538

 MMsINC code: MMs00925972
Type: Neutral
Formula: C13H23NO3S
SMILES:   S(CCC(NC(=O)C1CCC(CC1)C)C(O)=O)C
InChI:   InChI=1/C13H23NO3S/c1-9-3-5-10(6-4-9)12(15)14-11(13(16)17)7-8-18-2/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.397 g/mol  logS: -3.32234  SlogP: 2.1352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904547  Sterimol/B1: 3.21592  Sterimol/B2: 3.72422  Sterimol/B3: 5.0011
  Sterimol/B4: 5.11809  Sterimol/L: 15.4987 
 
 Surface and Volume Properties
  Accessible surface: 509.79  Positive charged surface: 351.948  Negative charged surface: 157.842  Volume: 271.125
  Hydrophobic surface: 352.998  Hydrophilic surface: 156.792
 
 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


MMs00925973
CHEMDIV-ZINC04100538