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ANALYTICONDISCOVERY-ZINC05396317

 MMsINC code: MMs00035759
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CSC)C2=O)cc1
InChI:   InChI=1/C19H19N3O3S2/c1-26-11-17(23)21-5-6-22-16(9-21)18(24)20-15-3-2-12(8-14(15)19(22)25)13-4-7-27-10-13/h2-4,7-8,10,16H,5-6,9,11H2,1H3,(H,20,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -5.06338  SlogP: 2.3832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565787  Sterimol/B1: 3.02644  Sterimol/B2: 3.67265  Sterimol/B3: 4.90888
  Sterimol/B4: 7.40146  Sterimol/L: 19.5334 
 
 Surface and Volume Properties
  Accessible surface: 624.801  Positive charged surface: 329.97  Negative charged surface: 294.831  Volume: 352.125
  Hydrophobic surface: 465.746  Hydrophilic surface: 159.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.