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PUBCHEM-ZINC05192442

 MMsINC code: MMs03222495
Type: Neutral
Formula: C10H16N2O4S
SMILES:   S1(=O)CC2NC(=O)NC2C1CCCCC(O)=O
InChI:   InChI=1/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=17.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.314 g/mol  logS: -0.64573  SlogP: -0.1877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751638  Sterimol/B1: 2.38917  Sterimol/B2: 3.23582  Sterimol/B3: 4.07304
  Sterimol/B4: 6.15832  Sterimol/L: 14.474 
 
 Surface and Volume Properties
  Accessible surface: 453.532  Positive charged surface: 326.309  Negative charged surface: 127.223  Volume: 223.5
  Hydrophobic surface: 231.876  Hydrophilic surface: 221.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03222496
PUBCHEM-ZINC05192442