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PUBCHEM-ZINC06392700

MMsINC code: MMs03703796

Type: Neutral
Formula: C20H17N3O3S2
SMILES:   S(=O)(=O)(\N=C(\NC(=S)Nc1ccccc1O)/c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H17N3O3S2/c24-18-14-8-7-13-17(18)21-20(27)22-19(15-9-3-1-4-10-15)23-28(25,26)16-11-5-2-6-12-16/h1-14,24H,(H2,21,22,23,27)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=189.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -6.59813  SlogP: 3.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898464  Sterimol/B1: 2.50036  Sterimol/B2: 3.57049  Sterimol/B3: 4.47157
  Sterimol/B4: 9.10405  Sterimol/L: 18.2133 
 
 Surface and Volume Properties
  Accessible surface: 651.958  Positive charged surface: 336.492  Negative charged surface: 315.466  Volume: 361.25
  Hydrophobic surface: 501.697  Hydrophilic surface: 150.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.