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NCID-ZINC01643406

 MMsINC code: MMs02284874
Type: Neutral
Formula: C18H22NO4PS
SMILES:   S(CCC(P(O)(=O)c1ccccc1)NC(OCc1ccccc1)=O)C
InChI:   InChI=1/C18H22NO4PS/c1-25-13-12-17(24(21,22)16-10-6-3-7-11-16)19-18(20)23-14-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,19,20)(H,21,22)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=49.9735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.417 g/mol  logS: -3.92717  SlogP: 2.7841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771604  Sterimol/B1: 2.33476  Sterimol/B2: 3.09542  Sterimol/B3: 5.31201
  Sterimol/B4: 9.2855  Sterimol/L: 17.7374 
 
 Surface and Volume Properties
  Accessible surface: 654.078  Positive charged surface: 351.497  Negative charged surface: 302.581  Volume: 353
  Hydrophobic surface: 507.388  Hydrophilic surface: 146.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.