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PUBCHEM-ZINC04823481

 MMsINC code: MMs03175463
Type: Neutral
Formula: C21H21N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C21H21N3O2S/c1-21(2,3)16-8-4-14(5-9-16)18(25)23-17-10-6-15(7-11-17)19(26)24-20-22-12-13-27-20/h4-13H,1-3H3,(H,23,25)(H,22,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -6.81581  SlogP: 4.9452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166513  Sterimol/B1: 2.43663  Sterimol/B2: 2.46767  Sterimol/B3: 4.4448
  Sterimol/B4: 5.69591  Sterimol/L: 22.2715 
 
 Surface and Volume Properties
  Accessible surface: 653.893  Positive charged surface: 375.649  Negative charged surface: 278.245  Volume: 362.25
  Hydrophobic surface: 496.489  Hydrophilic surface: 157.404
 
 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.