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CHEMDIV-ZINC06742787

 MMsINC code: MMs01007873
Type: Ionized
Formula: C17H20N5OS+
SMILES:   S(CC[NH2+]Cc1ccc(OC)cc1)c1nnnn1-c1ccccc1
InChI:   InChI=1/C17H19N5OS/c1-23-16-9-7-14(8-10-16)13-18-11-12-24-17-19-20-21-22(17)15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -4.2373  SlogP: 1.793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027425  Sterimol/B1: 2.61711  Sterimol/B2: 4.21618  Sterimol/B3: 4.64801
  Sterimol/B4: 5.11959  Sterimol/L: 21.7923 
 
 Surface and Volume Properties
  Accessible surface: 640.8  Positive charged surface: 381.247  Negative charged surface: 224.275  Volume: 331.125
  Hydrophobic surface: 531.273  Hydrophilic surface: 109.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01007872
CHEMDIV-ZINC06742787