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COMGENEX-ZINC04157485

 MMsINC code: MMs01129701
Type: Neutral
Formula: C16H22N3O3S+
SMILES:   S(CCCC(OCC)=O)c1[nH+]cc(n1Cc1ccncc1)CO
InChI:   InChI=1/C16H21N3O3S/c1-2-22-15(21)4-3-9-23-16-18-10-14(12-20)19(16)11-13-5-7-17-8-6-13/h5-8,10,20H,2-4,9,11-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.436 g/mol  logS: -2.73463  SlogP: 2.206  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0635728  Sterimol/B1: 2.52842  Sterimol/B2: 4.70051  Sterimol/B3: 4.98288
  Sterimol/B4: 5.90198  Sterimol/L: 18.2457 
 
 Surface and Volume Properties
  Accessible surface: 615.209  Positive charged surface: 471.579  Negative charged surface: 143.63  Volume: 325.75
  Hydrophobic surface: 393.503  Hydrophilic surface: 221.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01129702
COMGENEX-ZINC04157485