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IBS-ZINC04834606

 MMsINC code: MMs01899724
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CCN(CC1)c1ccc(cc1)C
InChI:   InChI=1/C21H21N3O2S/c1-15-2-6-17(7-3-15)23-10-12-24(13-11-23)21-22-20(26)19(27-21)14-16-4-8-18(25)9-5-16/h2-9,14,25H,10-13H2,1H3/b19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -5.062  SlogP: 3.49312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322853  Sterimol/B1: 2.28369  Sterimol/B2: 3.03695  Sterimol/B3: 5.30456
  Sterimol/B4: 5.67878  Sterimol/L: 20.9513 
 
 Surface and Volume Properties
  Accessible surface: 647.638  Positive charged surface: 406.343  Negative charged surface: 241.295  Volume: 359.75
  Hydrophobic surface: 482.758  Hydrophilic surface: 164.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.