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SIAL-ZINC04226939

 MMsINC code: MMs03915747
Type: Neutral
Formula: C8H17NO3S
SMILES:   S1(=O)(=O)CC(NCCCC)C(O)C1
InChI:   InChI=1/C8H17NO3S/c1-2-3-4-9-7-5-13(11,12)6-8(7)10/h7-10H,2-6H2,1H3/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=17.1488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.294 g/mol  logS: -0.45915  SlogP: -0.466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075349  Sterimol/B1: 3.28043  Sterimol/B2: 3.3632  Sterimol/B3: 3.5343
  Sterimol/B4: 4.2027  Sterimol/L: 13.2826 
 
 Surface and Volume Properties
  Accessible surface: 416.448  Positive charged surface: 282.88  Negative charged surface: 133.569  Volume: 193.5
  Hydrophobic surface: 266.673  Hydrophilic surface: 149.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03915748
SIAL-ZINC04226939