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ENAMINE-ZINC03205940

 MMsINC code: MMs01305921
Type: Neutral
Formula: C10H12NO3PS
SMILES:   s1cccc1C(=O)C(P(OCC)(=O)C)C#N
InChI:   InChI=1/C10H12NO3PS/c1-3-14-15(2,13)8(7-11)10(12)9-5-4-6-16-9/h4-6,8H,3H2,1-2H3/t8-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=7.93476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.25 g/mol  logS: -1.96732  SlogP: 1.69718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733637  Sterimol/B1: 2.86924  Sterimol/B2: 3.76509  Sterimol/B3: 3.97965
  Sterimol/B4: 4.99933  Sterimol/L: 14.8604 
 
 Surface and Volume Properties
  Accessible surface: 466.62  Positive charged surface: 229.4  Negative charged surface: 237.22  Volume: 227.875
  Hydrophobic surface: 316.257  Hydrophilic surface: 150.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.