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CHEMDIV-ZINC00094567

 MMsINC code: MMs00832224
Type: Neutral
Formula: C19H20N2OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C(C)(C)C)cc1)C
InChI:   InChI=1/C19H20N2OS/c1-12-5-10-15-16(11-12)23-17(21-15)13-6-8-14(9-7-13)20-18(22)19(2,3)4/h5-11H,1-4H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -6.04433  SlogP: 5.25632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194578  Sterimol/B1: 3.22331  Sterimol/B2: 3.51143  Sterimol/B3: 4.01663
  Sterimol/B4: 4.39171  Sterimol/L: 19.2779 
 
 Surface and Volume Properties
  Accessible surface: 596.215  Positive charged surface: 345.111  Negative charged surface: 251.104  Volume: 321
  Hydrophobic surface: 495.987  Hydrophilic surface: 100.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.