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NCID-ZINC01580515

 MMsINC code: MMs02238105
Type: Neutral
Formula: C8H15NO3S
SMILES:   S(CCC(OC)=O)C(=O)NC(C)C
InChI:   InChI=1/C8H15NO3S/c1-6(2)9-8(11)13-5-4-7(10)12-3/h6H,4-5H2,1-3H3,(H,9,11)

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Potential Energy
Epot(MMFF94)=-7.67244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.278 g/mol  logS: -1.75546  SlogP: 1.4007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0340605  Sterimol/B1: 2.12377  Sterimol/B2: 2.48048  Sterimol/B3: 3.41021
  Sterimol/B4: 4.68232  Sterimol/L: 15.8995 
 
 Surface and Volume Properties
  Accessible surface: 442.967  Positive charged surface: 308.837  Negative charged surface: 134.13  Volume: 197.375
  Hydrophobic surface: 278.764  Hydrophilic surface: 164.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.