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IFLAB-ZINC04392507

 MMsINC code: MMs02051439
Type: Neutral
Formula: C21H22N2O2S
SMILES:   s1c(nc(C)c1CCNC(=O)c1ccc(OC)cc1)-c1cc(ccc1)C
InChI:   InChI=1/C21H22N2O2S/c1-14-5-4-6-17(13-14)21-23-15(2)19(26-21)11-12-22-20(24)16-7-9-18(25-3)10-8-16/h4-10,13H,11-12H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=84.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.90628  SlogP: 4.40801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353101  Sterimol/B1: 3.73243  Sterimol/B2: 3.93821  Sterimol/B3: 4.11221
  Sterimol/B4: 5.6275  Sterimol/L: 22.7152 
 
 Surface and Volume Properties
  Accessible surface: 670.147  Positive charged surface: 414.113  Negative charged surface: 256.034  Volume: 358.625
  Hydrophobic surface: 601.835  Hydrophilic surface: 68.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.