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IFLAB-ZINC05153470

 MMsINC code: MMs02075165
Type: Neutral
Formula: C15H18N2O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2CCC(=O)N3CCc(c1)c23
InChI:   InChI=1/C15H18N2O3S/c18-14-4-3-11-9-13(10-12-5-8-17(14)15(11)12)21(19,20)16-6-1-2-7-16/h9-10H,1-8H2

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Potential Energy
Epot(MMFF94)=37.3438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -2.19658  SlogP: 1.30634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115177  Sterimol/B1: 3.43786  Sterimol/B2: 3.55269  Sterimol/B3: 4.44202
  Sterimol/B4: 5.77576  Sterimol/L: 14.1506 
 
 Surface and Volume Properties
  Accessible surface: 505.498  Positive charged surface: 347.825  Negative charged surface: 157.673  Volume: 274.625
  Hydrophobic surface: 405.998  Hydrophilic surface: 99.5
 
 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.