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ASINEX-ZINC00911859

 MMsINC code: MMs00216686
Type: Neutral
Formula: C16H15N3O3S2
SMILES:   s1c2cc(NC(=O)C)ccc2nc1NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H15N3O3S2/c1-10-3-6-13(7-4-10)24(21,22)19-16-18-14-8-5-12(17-11(2)20)9-15(14)23-16/h3-9H,1-2H3,(H,17,20)(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.446 g/mol  logS: -5.01694  SlogP: 3.36392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556157  Sterimol/B1: 2.20264  Sterimol/B2: 2.7059  Sterimol/B3: 4.57464
  Sterimol/B4: 8.22357  Sterimol/L: 16.416 
 
 Surface and Volume Properties
  Accessible surface: 578.274  Positive charged surface: 293.486  Negative charged surface: 284.788  Volume: 308.5
  Hydrophobic surface: 425.118  Hydrophilic surface: 153.156
 
 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.