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ASINEX-ZINC04488467

 MMsINC code: MMs00342141
Type: Ionized
Formula: C15H17FN5OS+
SMILES:   S(CC[NH2+]Cc1oc(cc1)-c1ccc(F)cc1)c1nnnn1C
InChI:   InChI=1/C15H16FN5OS/c1-21-15(18-19-20-21)23-9-8-17-10-13-6-7-14(22-13)11-2-4-12(16)5-3-11/h2-7,17H,8-10H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.399 g/mol  logS: -4.80479  SlogP: 2.0905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243739  Sterimol/B1: 2.71532  Sterimol/B2: 3.40583  Sterimol/B3: 5.0208
  Sterimol/B4: 6.17084  Sterimol/L: 18.5152 
 
 Surface and Volume Properties
  Accessible surface: 604.17  Positive charged surface: 347.929  Negative charged surface: 222.039  Volume: 303.5
  Hydrophobic surface: 489.673  Hydrophilic surface: 114.497
 
 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:


MMs00342140
ASINEX-ZINC04488467