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ASINEX-ZINC04216718

 MMsINC code: MMs00318463
Type: Neutral
Formula: C17H26N5S2+
SMILES:   s1c2c(nc1N1CCN(CC1)C(=S)NCCC[NH+](C)C)cccc2
InChI:   InChI=1/C17H25N5S2/c1-20(2)9-5-8-18-16(23)21-10-12-22(13-11-21)17-19-14-6-3-4-7-15(14)24-17/h3-4,6-7H,5,8-13H2,1-2H3,(H,18,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.562 g/mol  logS: -4.18463  SlogP: 0.8274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218504  Sterimol/B1: 3.0336  Sterimol/B2: 3.8738  Sterimol/B3: 4.04603
  Sterimol/B4: 6.85527  Sterimol/L: 20.9847 
 
 Surface and Volume Properties
  Accessible surface: 663.06  Positive charged surface: 485.412  Negative charged surface: 177.648  Volume: 359.625
  Hydrophobic surface: 501.712  Hydrophilic surface: 161.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00318464
ASINEX-ZINC04216718