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PUBCHEM-ZINC01846340

 MMsINC code: MMs02824120
Type: Neutral
Formula: C10H17NO4S2
SMILES:   S1CC(NC1CCSCC(OCC)=O)C(O)=O
InChI:   InChI=1/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.381 g/mol  logS: -2.3038  SlogP: 0.7885  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0236393  Sterimol/B1: 2.98661  Sterimol/B2: 3.12719  Sterimol/B3: 3.26553
  Sterimol/B4: 3.8731  Sterimol/L: 19.4352 
 
 Surface and Volume Properties
  Accessible surface: 527.067  Positive charged surface: 352.142  Negative charged surface: 174.924  Volume: 247.75
  Hydrophobic surface: 280.711  Hydrophilic surface: 246.356
 
 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


MMs02824121
PUBCHEM-ZINC01846340