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PUBCHEM-ZINC01188136

 MMsINC code: MMs02785073
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1c2c(CCCC2)c(C(=O)Nc2cc(ccc2)C)c1NC(=O)c1ccncc1
InChI:   InChI=1/C22H21N3O2S/c1-14-5-4-6-16(13-14)24-21(27)19-17-7-2-3-8-18(17)28-22(19)25-20(26)15-9-11-23-12-10-15/h4-6,9-13H,2-3,7-8H2,1H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.59446  SlogP: 4.83486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763547  Sterimol/B1: 2.51596  Sterimol/B2: 2.77764  Sterimol/B3: 5.26795
  Sterimol/B4: 11.9115  Sterimol/L: 14.9373 
 
 Surface and Volume Properties
  Accessible surface: 660.35  Positive charged surface: 432.843  Negative charged surface: 227.508  Volume: 369.5
  Hydrophobic surface: 580.449  Hydrophilic surface: 79.901
 
 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.