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IFLAB-ZINC04504308

 MMsINC code: MMs02056128
Type: Neutral
Formula: C9H17NO3S
SMILES:   S1(=O)(=O)CC(N(C(=O)CCC)C)CC1
InChI:   InChI=1/C9H17NO3S/c1-3-4-9(11)10(2)8-5-6-14(12,13)7-8/h8H,3-7H2,1-2H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=21.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.305 g/mol  logS: -0.84325  SlogP: 0.432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105416  Sterimol/B1: 3.357  Sterimol/B2: 3.52953  Sterimol/B3: 3.6903
  Sterimol/B4: 3.82643  Sterimol/L: 13.753 
 
 Surface and Volume Properties
  Accessible surface: 421.237  Positive charged surface: 274.255  Negative charged surface: 146.983  Volume: 203.25
  Hydrophobic surface: 293.387  Hydrophilic surface: 127.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.