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ENAMINE-ZINC03344733

 MMsINC code: MMs01385442
Type: Ionized
Formula: C25H26N3OS+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+]1CCC(CC1)Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H25N3OS/c29-24-23-21(20-9-5-2-6-10-20)17-30-25(23)27-22(26-24)16-28-13-11-19(12-14-28)15-18-7-3-1-4-8-18/h1-10,17,19H,11-16H2,(H,26,27,29)/p+1

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Potential Energy
Epot(MMFF94)=61.2907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -7.22787  SlogP: 3.72607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605464  Sterimol/B1: 2.64885  Sterimol/B2: 2.97462  Sterimol/B3: 5.49502
  Sterimol/B4: 8.28459  Sterimol/L: 20.3183 
 
 Surface and Volume Properties
  Accessible surface: 715.117  Positive charged surface: 446.147  Negative charged surface: 268.97  Volume: 414
  Hydrophobic surface: 626.997  Hydrophilic surface: 88.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01385441
ENAMINE-ZINC03344733