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PUBCHEM-ZINC00424574

 MMsINC code: MMs02681586
Type: Ionized
Formula: C16H23N4OS+
SMILES:   S=C1Nc2ncccc2C(=O)N1CCC[NH+]1CCCCC1C
InChI:   InChI=1/C16H22N4OS/c1-12-6-2-3-9-19(12)10-5-11-20-15(21)13-7-4-8-17-14(13)18-16(20)22/h4,7-8,12H,2-3,5-6,9-11H2,1H3,(H,17,18,22)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.74381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.453 g/mol  logS: -3.27662  SlogP: 1.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940725  Sterimol/B1: 1.969  Sterimol/B2: 4.2886  Sterimol/B3: 4.52953
  Sterimol/B4: 6.63972  Sterimol/L: 16.7719 
 
 Surface and Volume Properties
  Accessible surface: 571.204  Positive charged surface: 399.477  Negative charged surface: 171.726  Volume: 313.625
  Hydrophobic surface: 392.318  Hydrophilic surface: 178.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02681585
PUBCHEM-ZINC00424574