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CHEMDIV-ZINC06739045

 MMsINC code: MMs01007429
Type: Neutral
Formula: C19H19N3O4S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)Nc1cc(OC)ccc1)CS(=O)(=O)C2
InChI:   InChI=1/C19H19N3O4S2/c1-26-15-7-3-6-14(9-15)20-18(23)12-4-2-5-13(8-12)21-19-22-16-10-28(24,25)11-17(16)27-19/h2-9,16-17H,10-11H2,1H3,(H,20,23)(H,21,22)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.51 g/mol  logS: -5.1588  SlogP: 2.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576831  Sterimol/B1: 2.3017  Sterimol/B2: 2.76694  Sterimol/B3: 5.10952
  Sterimol/B4: 9.96385  Sterimol/L: 17.5429 
 
 Surface and Volume Properties
  Accessible surface: 662.125  Positive charged surface: 384.468  Negative charged surface: 277.657  Volume: 360.875
  Hydrophobic surface: 470.502  Hydrophilic surface: 191.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.