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PUBCHEM-ZINC02554995

 MMsINC code: MMs02900327
Type: Neutral
Formula: C10H19NO4S2
SMILES:   S(SCC)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C10H19NO4S2/c1-5-16-17-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.397 g/mol  logS: -3.24029  SlogP: 2.3656  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10135  Sterimol/B1: 2.39804  Sterimol/B2: 3.46291  Sterimol/B3: 3.56624
  Sterimol/B4: 8.74955  Sterimol/L: 13.2792 
 
 Surface and Volume Properties
  Accessible surface: 501.799  Positive charged surface: 317.629  Negative charged surface: 184.17  Volume: 256.125
  Hydrophobic surface: 266.458  Hydrophilic surface: 235.341
 
 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


MMs02900328
PUBCHEM-ZINC02554995