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CHEMBRIDGE-ZINC02902477

 MMsINC code: MMs00739443
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S=C1NC(C(C(=O)Nc2cc(ccc2)C)C(N1)=C)c1ccc(O)cc1
InChI:   InChI=1/C19H19N3O2S/c1-11-4-3-5-14(10-11)21-18(24)16-12(2)20-19(25)22-17(16)13-6-8-15(23)9-7-13/h3-10,16-17,23H,2H2,1H3,(H,21,24)(H2,20,22,25)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.16437  SlogP: 3.08352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0807253  Sterimol/B1: 3.26786  Sterimol/B2: 3.63862  Sterimol/B3: 5.61305
  Sterimol/B4: 6.51037  Sterimol/L: 17.7611 
 
 Surface and Volume Properties
  Accessible surface: 603.303  Positive charged surface: 333.058  Negative charged surface: 270.244  Volume: 334.25
  Hydrophobic surface: 393.405  Hydrophilic surface: 209.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.