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PUBCHEM-ZINC04551180

 MMsINC code: MMs03132867
Type: Neutral
Formula: C21H21N3O2S
SMILES:   s1ccnc1NC(=O)c1ccccc1NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H21N3O2S/c1-21(2,3)15-10-8-14(9-11-15)18(25)23-17-7-5-4-6-16(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)=113.091 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: 0.0299951  Sterimol/B1: 2.48375  Sterimol/B2: 4.32143  Sterimol/B3: 6.26479
  Sterimol/B4: 7.54273  Sterimol/L: 16.233 
 
 Surface and Volume Properties
  Accessible surface: 636.329  Positive charged surface: 369.22  Negative charged surface: 267.109  Volume: 360.375
  Hydrophobic surface: 496.62  Hydrophilic surface: 139.709
 
 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.