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CHEMDIV-ZINC04969468

 MMsINC code: MMs00975158
Type: Neutral
Formula: C17H16N4O3S2
SMILES:   s1cccc1C(=O)NCc1oc(SCC(=O)Nc2ccc(cc2)C)nn1
InChI:   InChI=1/C17H16N4O3S2/c1-11-4-6-12(7-5-11)19-14(22)10-26-17-21-20-15(24-17)9-18-16(23)13-3-2-8-25-13/h2-8H,9-10H2,1H3,(H,18,23)(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.472 g/mol  logS: -6.31226  SlogP: 3.36672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161442  Sterimol/B1: 2.99997  Sterimol/B2: 3.49845  Sterimol/B3: 4.02963
  Sterimol/B4: 5.49314  Sterimol/L: 23.0658 
 
 Surface and Volume Properties
  Accessible surface: 673.086  Positive charged surface: 337.511  Negative charged surface: 335.575  Volume: 342.125
  Hydrophobic surface: 464.301  Hydrophilic surface: 208.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.