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ASINEX-ZINC04984031

 MMsINC code: MMs00422037
Type: Ionized
Formula: C15H18N3O2S+
SMILES:   S(CCC[NH2+]Cc1cc2OCOc2cc1)c1ncccn1
InChI:   InChI=1/C15H17N3O2S/c1-6-17-15(18-7-1)21-8-2-5-16-10-12-3-4-13-14(9-12)20-11-19-13/h1,3-4,6-7,9,16H,2,5,8,10-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.394 g/mol  logS: -3.5782  SlogP: 1.7175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306071  Sterimol/B1: 3.2015  Sterimol/B2: 3.52167  Sterimol/B3: 4.15087
  Sterimol/B4: 4.18362  Sterimol/L: 19.9438 
 
 Surface and Volume Properties
  Accessible surface: 581.65  Positive charged surface: 414.477  Negative charged surface: 167.173  Volume: 288.25
  Hydrophobic surface: 425.429  Hydrophilic surface: 156.221
 
 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:


MMs00422036
ASINEX-ZINC04984031