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CHEMBLOCK-ZINC04623351

 MMsINC code: MMs00563669
Type: Neutral
Formula: C19H17N3O3S2
SMILES:   s1cccc1C1C=2S(=O)(=O)CCC=2N(C(N)=C1C#N)c1ccc(OC)cc1
InChI:   InChI=1/C19H17N3O3S2/c1-25-13-6-4-12(5-7-13)22-15-8-10-27(23,24)18(15)17(14(11-20)19(22)21)16-3-2-9-26-16/h2-7,9,17H,8,10,21H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=71.3164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -4.50661  SlogP: 3.08448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213182  Sterimol/B1: 3.49195  Sterimol/B2: 4.09777  Sterimol/B3: 6.3013
  Sterimol/B4: 6.76315  Sterimol/L: 15.9372 
 
 Surface and Volume Properties
  Accessible surface: 594.313  Positive charged surface: 336.569  Negative charged surface: 257.744  Volume: 348.125
  Hydrophobic surface: 415.771  Hydrophilic surface: 178.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.