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NCID-ZINC04783415

 MMsINC code: MMs02405879
Type: Neutral
Formula: C17H17NO3S
SMILES:   S(O\N=C/1\CCCc2c\1cccc2)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H17NO3S/c1-13-9-11-15(12-10-13)22(19,20)21-18-17-8-4-6-14-5-2-3-7-16(14)17/h2-3,5,7,9-12H,4,6,8H2,1H3/b18-17-

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Potential Energy
Epot(MMFF94)=113.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.393 g/mol  logS: -5.01922  SlogP: 3.44089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122296  Sterimol/B1: 2.52729  Sterimol/B2: 4.16859  Sterimol/B3: 5.93849
  Sterimol/B4: 6.22521  Sterimol/L: 14.9108 
 
 Surface and Volume Properties
  Accessible surface: 549.972  Positive charged surface: 302.392  Negative charged surface: 247.58  Volume: 290.5
  Hydrophobic surface: 476.779  Hydrophilic surface: 73.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.