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PUBCHEM-ZINC03609054

 MMsINC code: MMs03021154
Type: Neutral
Formula: C15H18N2O3S
SMILES:   S(=O)(=O)(N(C)C)c1cc(C(O)c2ccccc2)c(N)cc1
InChI:   InChI=1/C15H18N2O3S/c1-17(2)21(19,20)12-8-9-14(16)13(10-12)15(18)11-6-4-3-5-7-11/h3-10,15,18H,16H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=71.0402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -2.55824  SlogP: 1.6963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105091  Sterimol/B1: 2.86022  Sterimol/B2: 2.90501  Sterimol/B3: 5.1833
  Sterimol/B4: 6.60827  Sterimol/L: 14.6148 
 
 Surface and Volume Properties
  Accessible surface: 509.819  Positive charged surface: 314.731  Negative charged surface: 195.089  Volume: 282.375
  Hydrophobic surface: 380.903  Hydrophilic surface: 128.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.