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IFLAB-ZINC02974661

 MMsINC code: MMs02004301
Type: Neutral
Formula: C19H23N2OS+
SMILES:   s1cccc1C1(O)N2C(=[N+](C1)c1cc(ccc1)C)CCCCC2
InChI:   InChI=1/C19H23N2OS/c1-15-7-5-8-16(13-15)20-14-19(22,17-9-6-12-23-17)21-11-4-2-3-10-18(20)21/h5-9,12-13,22H,2-4,10-11,14H2,1H3/q+1/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=106.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -4.13219  SlogP: 4.14542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20735  Sterimol/B1: 2.31857  Sterimol/B2: 3.02741  Sterimol/B3: 5.55757
  Sterimol/B4: 8.28441  Sterimol/L: 13.6497 
 
 Surface and Volume Properties
  Accessible surface: 556.091  Positive charged surface: 351.857  Negative charged surface: 204.234  Volume: 323.5
  Hydrophobic surface: 511.823  Hydrophilic surface: 44.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.