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NCID-ZINC01579976

 MMsINC code: MMs02237673
Type: Neutral
Formula: C6H13NO5S2
SMILES:   S(CC(N)C(O)=O)CCCS(O)(=O)=O
InChI:   InChI=1/C6H13NO5S2/c7-5(6(8)9)4-13-2-1-3-14(10,11)12/h5H,1-4,7H2,(H,8,9)(H,10,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=20.5401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.304 g/mol  logS: -0.49194  SlogP: -1.1563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424375  Sterimol/B1: 3.12613  Sterimol/B2: 3.21747  Sterimol/B3: 3.51507
  Sterimol/B4: 3.58259  Sterimol/L: 15.0913 
 
 Surface and Volume Properties
  Accessible surface: 439.846  Positive charged surface: 254.844  Negative charged surface: 185.002  Volume: 193.875
  Hydrophobic surface: 146.057  Hydrophilic surface: 293.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02237674
NCID-ZINC01579976