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IBS-ZINC02329646

 MMsINC code: MMs01834029
Type: Neutral
Formula: C20H19N3O3S
SMILES:   S(C)c1ccc(cc1)C1N(CCO)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C20H19N3O3S/c1-27-13-8-6-12(7-9-13)19-16-17(14-4-2-3-5-15(14)25)21-22-18(16)20(26)23(19)10-11-24/h2-9,19,24-25H,10-11H2,1H3,(H,21,22)/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -4.75637  SlogP: 3.1372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160023  Sterimol/B1: 2.50367  Sterimol/B2: 3.56444  Sterimol/B3: 4.21967
  Sterimol/B4: 11.4045  Sterimol/L: 13.9824 
 
 Surface and Volume Properties
  Accessible surface: 590.202  Positive charged surface: 365.658  Negative charged surface: 224.545  Volume: 350.5
  Hydrophobic surface: 369.256  Hydrophilic surface: 220.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.