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IBS-ZINC00244585

 MMsINC code: MMs01733615
Type: Neutral
Formula: C17H16N3O2S+
SMILES:   s1c(C=O)c(-[n+]2ccc(cc2)-c2ccc(N(C)C)cc2)nc1O
InChI:   InChI=1/C17H15N3O2S/c1-19(2)14-5-3-12(4-6-14)13-7-9-20(10-8-13)16-15(11-21)23-17(22)18-16/h3-11H,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -3.75372  SlogP: 2.6709  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0190728  Sterimol/B1: 2.54148  Sterimol/B2: 3.38085  Sterimol/B3: 3.57415
  Sterimol/B4: 4.92066  Sterimol/L: 18.1293 
 
 Surface and Volume Properties
  Accessible surface: 561.775  Positive charged surface: 345.852  Negative charged surface: 205.108  Volume: 300.5
  Hydrophobic surface: 391.264  Hydrophilic surface: 170.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.