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IBS-ZINC02083414

 MMsINC code: MMs01781793
Type: Neutral
Formula: C16H28N2O5S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)N1CCC(CC1)C(O)=O)C
InChI:   InChI=1/C16H28N2O5S/c1-16(2,3)23-15(22)17-12(7-10-24-4)13(19)18-8-5-11(6-9-18)14(20)21/h11-12H,5-10H2,1-4H3,(H,17,22)(H,20,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.475 g/mol  logS: -2.38649  SlogP: 1.956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116647  Sterimol/B1: 3.80245  Sterimol/B2: 4.66506  Sterimol/B3: 4.81085
  Sterimol/B4: 7.14359  Sterimol/L: 15.7225 
 
 Surface and Volume Properties
  Accessible surface: 621.231  Positive charged surface: 418.404  Negative charged surface: 202.827  Volume: 340.75
  Hydrophobic surface: 382.306  Hydrophilic surface: 238.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01781794
IBS-ZINC02083414