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IFLAB-ZINC04061763

 MMsINC code: MMs02010922
Type: Ionized
Formula: C22H32N3O2S+
SMILES:   s1cccc1C([NH+]1CCN(CC1)c1ccccc1OC)C(NC(=O)C(C)C)C
InChI:   InChI=1/C22H31N3O2S/c1-16(2)22(26)23-17(3)21(20-10-7-15-28-20)25-13-11-24(12-14-25)18-8-5-6-9-19(18)27-4/h5-10,15-17,21H,11-14H2,1-4H3,(H,23,26)/p+1/t17-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=110.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.583 g/mol  logS: -3.87026  SlogP: 2.4591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177452  Sterimol/B1: 3.96053  Sterimol/B2: 4.65834  Sterimol/B3: 5.14223
  Sterimol/B4: 6.20772  Sterimol/L: 17.5661 
 
 Surface and Volume Properties
  Accessible surface: 679.915  Positive charged surface: 480.65  Negative charged surface: 199.265  Volume: 414.625
  Hydrophobic surface: 581.471  Hydrophilic surface: 98.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02010921
IFLAB-ZINC04061763