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NCID-ZINC01654743

 MMsINC code: MMs02293419
Type: Neutral
Formula: C7H13NO3S
SMILES:   S1C2N(CC(O)C(O)C2O)CC1
InChI:   InChI=1/C7H13NO3S/c9-4-3-8-1-2-12-7(8)6(11)5(4)10/h4-7,9-11H,1-3H2/t4-,5+,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=61.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.251 g/mol  logS: -0.0511  SlogP: -1.5424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153284  Sterimol/B1: 2.832  Sterimol/B2: 3.14271  Sterimol/B3: 3.35749
  Sterimol/B4: 4.83421  Sterimol/L: 10.4576 
 
 Surface and Volume Properties
  Accessible surface: 356.794  Positive charged surface: 274.691  Negative charged surface: 82.1031  Volume: 167.125
  Hydrophobic surface: 191.061  Hydrophilic surface: 165.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.