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IFLAB-ZINC05146645

 MMsINC code: MMs02072569
Type: Neutral
Formula: C18H15N3OS2
SMILES:   s1cccc1CNC(=O)CC=1n2cc(nc2SC=1)-c1ccccc1
InChI:   InChI=1/C18H15N3OS2/c22-17(19-10-15-7-4-8-23-15)9-14-12-24-18-20-16(11-21(14)18)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.47 g/mol  logS: -5.42174  SlogP: 4.4886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287821  Sterimol/B1: 2.69418  Sterimol/B2: 3.20026  Sterimol/B3: 3.22888
  Sterimol/B4: 8.9987  Sterimol/L: 18.2973 
 
 Surface and Volume Properties
  Accessible surface: 612.614  Positive charged surface: 298.145  Negative charged surface: 314.47  Volume: 325
  Hydrophobic surface: 529.513  Hydrophilic surface: 83.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.