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IBS-ZINC04301974

 MMsINC code: MMs01883455
Type: Neutral
Formula: C16H17NO3S2
SMILES:   s1cccc1CN(C(=O)c1ccccc1)C1CCS(=O)(=O)C1
InChI:   InChI=1/C16H17NO3S2/c18-16(13-5-2-1-3-6-13)17(11-15-7-4-9-21-15)14-8-10-22(19,20)12-14/h1-7,9,14H,8,10-12H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=234.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -3.46137  SlogP: 2.844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333608  Sterimol/B1: 2.76341  Sterimol/B2: 3.3737  Sterimol/B3: 5.62863
  Sterimol/B4: 8.25522  Sterimol/L: 11.5329 
 
 Surface and Volume Properties
  Accessible surface: 501.559  Positive charged surface: 241.865  Negative charged surface: 259.694  Volume: 291.625
  Hydrophobic surface: 395.95  Hydrophilic surface: 105.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.