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PUBCHEM-ZINC05353251

 MMsINC code: MMs03246062
Type: Neutral
Formula: C16H25NO3S
SMILES:   S1c2c(cccc2OCC(O)CNC(C)(C)C)C(O)CC1
InChI:   InChI=1/C16H25NO3S/c1-16(2,3)17-9-11(18)10-20-14-6-4-5-12-13(19)7-8-21-15(12)14/h4-6,11,13,17-19H,7-10H2,1-3H3/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.446 g/mol  logS: -3.12432  SlogP: 2.4391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390008  Sterimol/B1: 2.3901  Sterimol/B2: 4.40188  Sterimol/B3: 4.84986
  Sterimol/B4: 5.59808  Sterimol/L: 17.2849 
 
 Surface and Volume Properties
  Accessible surface: 576.937  Positive charged surface: 389.31  Negative charged surface: 187.627  Volume: 307.5
  Hydrophobic surface: 389.8  Hydrophilic surface: 187.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03246063
PUBCHEM-ZINC05353251