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ASINEX-ZINC00753705

 MMsINC code: MMs00156850
Type: Neutral
Formula: C19H22N5S2+
SMILES:   s1cc(nc1Nc1ccc(N(CC)CC)cc1)-c1n2C=CSc2[nH+]c1C
InChI:   InChI=1/C19H21N5S2/c1-4-23(5-2)15-8-6-14(7-9-15)21-18-22-16(12-26-18)17-13(3)20-19-24(17)10-11-25-19/h6-12H,4-5H2,1-3H3,(H,21,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.552 g/mol  logS: -5.4252  SlogP: 4.85782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025412  Sterimol/B1: 2.23552  Sterimol/B2: 3.38274  Sterimol/B3: 4.56159
  Sterimol/B4: 6.63322  Sterimol/L: 19.435 
 
 Surface and Volume Properties
  Accessible surface: 659.712  Positive charged surface: 414.132  Negative charged surface: 245.581  Volume: 366.25
  Hydrophobic surface: 507.088  Hydrophilic surface: 152.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00156851
ASINEX-ZINC00753705