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CHEMDIV-ZINC01479659

 MMsINC code: MMs00866674
Type: Neutral
Formula: C15H13N3O3S2
SMILES:   S1C(CC(=O)Nc2sccn2)C(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C15H13N3O3S2/c19-12(17-14-16-6-7-22-14)8-11-13(20)18(15(21)23-11)9-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,16,17,19)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.419 g/mol  logS: -4.35873  SlogP: 3.0023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644375  Sterimol/B1: 2.85053  Sterimol/B2: 2.9271  Sterimol/B3: 4.34558
  Sterimol/B4: 5.61512  Sterimol/L: 18.1595 
 
 Surface and Volume Properties
  Accessible surface: 561.653  Positive charged surface: 300.843  Negative charged surface: 260.81  Volume: 296.5
  Hydrophobic surface: 382.792  Hydrophilic surface: 178.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.