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AURORAFEINCHEMIE-ZINC03349207

 MMsINC code: MMs00456057
Type: Neutral
Formula: C17H15N3O2S2
SMILES:   s1cccc1C(=O)NC(Cc1ccccc1)C(=O)Nc1sccn1
InChI:   InChI=1/C17H15N3O2S2/c21-15(20-17-18-8-10-24-17)13(11-12-5-2-1-3-6-12)19-16(22)14-7-4-9-23-14/h1-10,13H,11H2,(H,19,22)(H,18,20,21)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -4.63485  SlogP: 3.18437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473463  Sterimol/B1: 2.81728  Sterimol/B2: 3.15202  Sterimol/B3: 3.19249
  Sterimol/B4: 9.38907  Sterimol/L: 16.1421 
 
 Surface and Volume Properties
  Accessible surface: 573.103  Positive charged surface: 299.667  Negative charged surface: 273.436  Volume: 318.75
  Hydrophobic surface: 486.105  Hydrophilic surface: 86.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.