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NCID-ZINC01659956

 MMsINC code: MMs02297431
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(C(=O)C#CC)CCNC(=O)CC
InChI:   InChI=1/C9H13NO2S/c1-3-5-9(12)13-7-6-10-8(11)4-2/h4,6-7H2,1-2H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=6.33463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -2.60048  SlogP: 0.795708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150818  Sterimol/B1: 2.37522  Sterimol/B2: 2.37577  Sterimol/B3: 2.88935
  Sterimol/B4: 3.91332  Sterimol/L: 17.2907 
 
 Surface and Volume Properties
  Accessible surface: 453.994  Positive charged surface: 267.14  Negative charged surface: 186.854  Volume: 198.5
  Hydrophobic surface: 282.339  Hydrophilic surface: 171.655
 
 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.