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IBS-ZINC02362916

 MMsINC code: MMs01843750
Type: Neutral
Formula: C15H17N3O2S
SMILES:   s1cc(nc1NCC)-c1c2cc(OC)c(OC)cc2[nH]c1
InChI:   InChI=1/C15H17N3O2S/c1-4-16-15-18-12(8-21-15)10-7-17-11-6-14(20-3)13(19-2)5-9(10)11/h5-8,17H,4H2,1-3H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -3.76576  SlogP: 3.7404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111611  Sterimol/B1: 2.37817  Sterimol/B2: 2.38378  Sterimol/B3: 4.38033
  Sterimol/B4: 7.00571  Sterimol/L: 16.7998 
 
 Surface and Volume Properties
  Accessible surface: 547.173  Positive charged surface: 376.866  Negative charged surface: 158.089  Volume: 287.125
  Hydrophobic surface: 412.969  Hydrophilic surface: 134.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.