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ASINEX-ZINC00915956

 MMsINC code: MMs00218443
Type: Neutral
Formula: C17H17N3O3S2
SMILES:   s1cccc1C(=O)NC(=S)Nc1ccc(cc1)C(=O)N1CCOCC1
InChI:   InChI=1/C17H17N3O3S2/c21-15(14-2-1-11-25-14)19-17(24)18-13-5-3-12(4-6-13)16(22)20-7-9-23-10-8-20/h1-6,11H,7-10H2,(H2,18,19,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -4.95665  SlogP: 2.3473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490851  Sterimol/B1: 3.15748  Sterimol/B2: 3.95883  Sterimol/B3: 4.60185
  Sterimol/B4: 4.68201  Sterimol/L: 20.1101 
 
 Surface and Volume Properties
  Accessible surface: 607.578  Positive charged surface: 351.168  Negative charged surface: 256.41  Volume: 329.875
  Hydrophobic surface: 450.093  Hydrophilic surface: 157.485
 
 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.