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CHEMDIV-ZINC06739013

 MMsINC code: MMs01007397
Type: Neutral
Formula: C19H19N3O4S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)Nc1ccccc1OC)CS(=O)(=O)C2
InChI:   InChI=1/C19H19N3O4S2/c1-26-16-8-3-2-7-14(16)21-18(23)12-5-4-6-13(9-12)20-19-22-15-10-28(24,25)11-17(15)27-19/h2-9,15,17H,10-11H2,1H3,(H,20,22)(H,21,23)/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.005 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: 0.0553257  Sterimol/B1: 2.26804  Sterimol/B2: 5.34394  Sterimol/B3: 5.47852
  Sterimol/B4: 5.9626  Sterimol/L: 17.9951 
 
 Surface and Volume Properties
  Accessible surface: 657.554  Positive charged surface: 385.864  Negative charged surface: 271.69  Volume: 357.5
  Hydrophobic surface: 476.937  Hydrophilic surface: 180.617
 
 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.