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PUBCHEM-ZINC05573216

 MMsINC code: MMs03310812
Type: Neutral
Formula: C18H19NO2S
SMILES:   S1C=2C(C=CC(=O)C=2CN(CC)CC)=C(O)c2c1cccc2
InChI:   InChI=1/C18H19NO2S/c1-3-19(4-2)11-14-15(20)10-9-13-17(21)12-7-5-6-8-16(12)22-18(13)14/h5-10,21H,3-4,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=102.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -4.24174  SlogP: 3.7962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0810628  Sterimol/B1: 2.19882  Sterimol/B2: 5.22227  Sterimol/B3: 5.51495
  Sterimol/B4: 5.71311  Sterimol/L: 14.2807 
 
 Surface and Volume Properties
  Accessible surface: 528.21  Positive charged surface: 331.654  Negative charged surface: 191.559  Volume: 302.875
  Hydrophobic surface: 402.898  Hydrophilic surface: 125.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03310813
PUBCHEM-ZINC05573216