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PUBCHEM-ZINC01854337

 MMsINC code: MMs02827519
Type: Neutral
Formula: C18H20NO3PS
SMILES:   s1c2c(nc1-c1ccc(cc1)CP(OCC)(OCC)=O)cccc2
InChI:   InChI=1/C18H20NO3PS/c1-3-21-23(20,22-4-2)13-14-9-11-15(12-10-14)18-19-16-7-5-6-8-17(16)24-18/h5-12H,3-4,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=60.6004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.402 g/mol  logS: -5.40447  SlogP: 4.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046304  Sterimol/B1: 2.16711  Sterimol/B2: 2.8824  Sterimol/B3: 4.18336
  Sterimol/B4: 7.62637  Sterimol/L: 19.8271 
 
 Surface and Volume Properties
  Accessible surface: 639.959  Positive charged surface: 384.453  Negative charged surface: 255.505  Volume: 337.625
  Hydrophobic surface: 537.027  Hydrophilic surface: 102.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.