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IBS-ZINC02121425

 MMsINC code: MMs01790302
Type: Neutral
Formula: C12H21NO5S
SMILES:   S1CC(NC(OC)=O)C(O)C1CCCCC(OC)=O
InChI:   InChI=1/C12H21NO5S/c1-17-10(14)6-4-3-5-9-11(15)8(7-19-9)13-12(16)18-2/h8-9,11,15H,3-7H2,1-2H3,(H,13,16)/t8-,9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.368 g/mol  logS: -1.67351  SlogP: 0.9207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0451756  Sterimol/B1: 3.28527  Sterimol/B2: 3.73808  Sterimol/B3: 3.80165
  Sterimol/B4: 4.88259  Sterimol/L: 19.2367 
 
 Surface and Volume Properties
  Accessible surface: 563.509  Positive charged surface: 434.524  Negative charged surface: 128.984  Volume: 270.875
  Hydrophobic surface: 379.693  Hydrophilic surface: 183.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.