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PUBCHEM-ZINC02554995

 MMsINC code: MMs02900328
Type: Ionized
Formula: C10H18NO4S2-
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)/p-1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.81929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.389 g/mol  logS: -3.50074  SlogP: 1.0309  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119051  Sterimol/B1: 2.37801  Sterimol/B2: 3.37917  Sterimol/B3: 3.85688
  Sterimol/B4: 8.81252  Sterimol/L: 13.1055 
 
 Surface and Volume Properties
  Accessible surface: 497.573  Positive charged surface: 306.971  Negative charged surface: 190.602  Volume: 257.875
  Hydrophobic surface: 271.675  Hydrophilic surface: 225.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02900327
PUBCHEM-ZINC02554995