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CHEMDIV-ZINC06739017

 MMsINC code: MMs01007401
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)NCc1ccccc1)CS(=O)(=O)C2
InChI:   InChI=1/C19H19N3O3S2/c23-18(20-10-13-5-2-1-3-6-13)14-7-4-8-15(9-14)21-19-22-16-11-27(24,25)12-17(16)26-19/h1-9,16-17H,10-12H2,(H,20,23)(H,21,22)/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=79.3688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -5.05246  SlogP: 2.5633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410631  Sterimol/B1: 3.31871  Sterimol/B2: 3.97364  Sterimol/B3: 4.08736
  Sterimol/B4: 6.51473  Sterimol/L: 19.5041 
 
 Surface and Volume Properties
  Accessible surface: 654.723  Positive charged surface: 355.397  Negative charged surface: 299.326  Volume: 350.25
  Hydrophobic surface: 464.399  Hydrophilic surface: 190.324
 
 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.