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PUBCHEM-ZINC06634726

 MMsINC code: MMs03831350
Type: Neutral
Formula: C18H22N2O3S
SMILES:   S(=O)(=O)(N\N=C(/CCC)\c1ccc(cc1O)C)c1ccc(cc1)C
InChI:   InChI=1/C18H22N2O3S/c1-4-5-17(16-11-8-14(3)12-18(16)21)19-20-24(22,23)15-9-6-13(2)7-10-15/h6-12,20-21H,4-5H2,1-3H3/b19-17-

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Potential Energy
Epot(MMFF94)=99.4675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -5.12168  SlogP: 3.49174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148265  Sterimol/B1: 2.19143  Sterimol/B2: 3.87029  Sterimol/B3: 5.35814
  Sterimol/B4: 10.0139  Sterimol/L: 16.1429 
 
 Surface and Volume Properties
  Accessible surface: 628.302  Positive charged surface: 366.937  Negative charged surface: 261.365  Volume: 330.75
  Hydrophobic surface: 491.463  Hydrophilic surface: 136.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.