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ENAMINE-ZINC05269162

 MMsINC code: MMs01606308
Type: Neutral
Formula: C20H23N5O3S+2
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)Cn1c2c([nH+]c1CO)cccc2)c1ccccc1C#N
InChI:   InChI=1/C20H21N5O3S/c21-13-16-5-1-4-8-19(16)29(27,28)24-11-9-23(10-12-24)15-25-18-7-3-2-6-17(18)22-20(25)14-26/h1-8,26H,9-12,14-15H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -3.06371  SlogP: -0.100916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13314  Sterimol/B1: 3.2842  Sterimol/B2: 3.28783  Sterimol/B3: 5.16214
  Sterimol/B4: 7.69456  Sterimol/L: 14.9998 
 
 Surface and Volume Properties
  Accessible surface: 628.219  Positive charged surface: 404.407  Negative charged surface: 223.812  Volume: 379.75
  Hydrophobic surface: 436.133  Hydrophilic surface: 192.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs01606309
ENAMINE-ZINC05269162