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CHEMDIV-ZINC06739003

 MMsINC code: MMs01007387
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)Nc1cc(ccc1)C)CS(=O)(=O)C2
InChI:   InChI=1/C19H19N3O3S2/c1-12-4-2-6-14(8-12)20-18(23)13-5-3-7-15(9-13)21-19-22-16-10-27(24,25)11-17(16)26-19/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)=94.7237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -5.58234  SlogP: 2.92762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060902  Sterimol/B1: 2.6826  Sterimol/B2: 3.88456  Sterimol/B3: 5.49985
  Sterimol/B4: 7.64564  Sterimol/L: 18.2886 
 
 Surface and Volume Properties
  Accessible surface: 651.041  Positive charged surface: 362.604  Negative charged surface: 288.437  Volume: 353.375
  Hydrophobic surface: 472.213  Hydrophilic surface: 178.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.