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PUBCHEM-ZINC02639016

 MMsINC code: MMs02908082
Type: Ionized
Formula: C18H22N5OS+
SMILES:   S(CC[NH2+]CCO)c1nnc(n1-c1ccccc1C)-c1cccnc1
InChI:   InChI=1/C18H21N5OS/c1-14-5-2-3-7-16(14)23-17(15-6-4-8-20-13-15)21-22-18(23)25-12-10-19-9-11-24/h2-8,13,19,24H,9-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.474 g/mol  logS: -4.45239  SlogP: 1.28552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597496  Sterimol/B1: 2.44713  Sterimol/B2: 5.45488  Sterimol/B3: 5.67332
  Sterimol/B4: 5.87473  Sterimol/L: 18.4178 
 
 Surface and Volume Properties
  Accessible surface: 625.02  Positive charged surface: 434.978  Negative charged surface: 190.042  Volume: 347.25
  Hydrophobic surface: 470.445  Hydrophilic surface: 154.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02908081
PUBCHEM-ZINC02639016