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ENAMINE-ZINC03328046

 MMsINC code: MMs01374704
Type: Ionized
Formula: C21H28N4OS+2
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+](C)C1CC[NH+](CC1)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H26N4OS/c1-14-4-6-15(7-5-14)17-13-27-21-19(17)20(26)22-18(23-21)12-25(3)16-8-10-24(2)11-9-16/h4-7,13,16H,8-12H2,1-3H3,(H,22,23,26)/p+2

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Potential Energy
Epot(MMFF94)=62.4049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.548 g/mol  logS: -5.35614  SlogP: 0.68872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376837  Sterimol/B1: 2.99432  Sterimol/B2: 3.01745  Sterimol/B3: 4.51402
  Sterimol/B4: 5.51719  Sterimol/L: 21.3746 
 
 Surface and Volume Properties
  Accessible surface: 676.481  Positive charged surface: 487.812  Negative charged surface: 188.669  Volume: 385.375
  Hydrophobic surface: 535.175  Hydrophilic surface: 141.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs01374703
ENAMINE-ZINC03328046