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ASINEX-ZINC04984181

 MMsINC code: MMs00422093
Type: Neutral
Formula: C15H20N3S2+
SMILES:   S(C)c1ccc(cc1)C[NH2+]CCCSc1ncccn1
InChI:   InChI=1/C15H19N3S2/c1-19-14-6-4-13(5-7-14)12-16-8-3-11-20-15-17-9-2-10-18-15/h2,4-7,9-10,16H,3,8,11-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.478 g/mol  logS: -4.6445  SlogP: 2.7107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233394  Sterimol/B1: 3.14799  Sterimol/B2: 3.21975  Sterimol/B3: 3.94978
  Sterimol/B4: 4.54305  Sterimol/L: 21.3849 
 
 Surface and Volume Properties
  Accessible surface: 607.373  Positive charged surface: 396.52  Negative charged surface: 210.853  Volume: 305.75
  Hydrophobic surface: 463.179  Hydrophilic surface: 144.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00422094
ASINEX-ZINC04984181