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IBS-ZINC01834385

 MMsINC code: MMs01778336
Type: Ionized
Formula: C19H24N5O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)N\N=C/c1ncccc1)c1ccc(cc1)C
InChI:   InChI=1/C19H23N5O3S/c1-16-5-7-18(8-6-16)28(26,27)24-12-10-23(11-13-24)15-19(25)22-21-14-17-4-2-3-9-20-17/h2-9,14H,10-13,15H2,1H3,(H,22,25)/p+1/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -2.86919  SlogP: -0.57048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672953  Sterimol/B1: 2.59818  Sterimol/B2: 3.71621  Sterimol/B3: 5.17792
  Sterimol/B4: 7.16825  Sterimol/L: 20.2716 
 
 Surface and Volume Properties
  Accessible surface: 674.969  Positive charged surface: 435.835  Negative charged surface: 239.134  Volume: 374.75
  Hydrophobic surface: 499.773  Hydrophilic surface: 175.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01778335
IBS-ZINC01834385