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ENAMINE-ZINC02624256

 MMsINC code: MMs01257521
Type: Ionized
Formula: C19H21N4O2S+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+]1CCN(CC1)C(=O)C)-c1ccccc1
InChI:   InChI=1/C19H20N4O2S/c1-13(24)23-9-7-22(8-10-23)11-16-20-18(25)17-15(12-26-19(17)21-16)14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,20,21,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.469 g/mol  logS: -4.67912  SlogP: 0.9355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475032  Sterimol/B1: 2.36108  Sterimol/B2: 2.48591  Sterimol/B3: 5.14514
  Sterimol/B4: 6.05728  Sterimol/L: 19.4786 
 
 Surface and Volume Properties
  Accessible surface: 627.205  Positive charged surface: 399.715  Negative charged surface: 227.489  Volume: 348.625
  Hydrophobic surface: 496.763  Hydrophilic surface: 130.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01257520
ENAMINE-ZINC02624256