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PUBCHEM-ZINC05352960

 MMsINC code: MMs03245982
Type: Ionized
Formula: C16H26NO3S+
SMILES:   S1c2c(cccc2OCC(O)C[NH2+]C(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/p+1/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.454 g/mol  logS: -3.09993  SlogP: 1.4129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593876  Sterimol/B1: 2.25149  Sterimol/B2: 3.6874  Sterimol/B3: 5.09165
  Sterimol/B4: 6.58954  Sterimol/L: 16.7649 
 
 Surface and Volume Properties
  Accessible surface: 578.245  Positive charged surface: 416.447  Negative charged surface: 161.798  Volume: 313.25
  Hydrophobic surface: 406.344  Hydrophilic surface: 171.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03245981
PUBCHEM-ZINC05352960