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PUBCHEM-ZINC05175871

 MMsINC code: MMs03220530
Type: Ionized
Formula: C17H23N4OS+
SMILES:   S(C)c1nc(nc(N2CC[NH+](CC2)C)c1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H22N4OS/c1-20-8-10-21(11-9-20)15-12-16(23-3)19-17(18-15)13-4-6-14(22-2)7-5-13/h4-7,12H,8-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.464 g/mol  logS: -4.61745  SlogP: 1.2088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469288  Sterimol/B1: 2.41802  Sterimol/B2: 2.98102  Sterimol/B3: 4.80671
  Sterimol/B4: 10.0243  Sterimol/L: 15.9953 
 
 Surface and Volume Properties
  Accessible surface: 605.047  Positive charged surface: 449.983  Negative charged surface: 149.71  Volume: 332.125
  Hydrophobic surface: 463.66  Hydrophilic surface: 141.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03220529
PUBCHEM-ZINC05175871