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ASINEX-ZINC00917330

 MMsINC code: MMs00219214
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C18H17N3O3S2/c1-12-3-4-14(11-13(12)2)17(22)20-15-5-7-16(8-6-15)26(23,24)21-18-19-9-10-25-18/h3-11H,1-2H3,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -5.43592  SlogP: 3.81304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269337  Sterimol/B1: 3.27035  Sterimol/B2: 3.66886  Sterimol/B3: 3.85482
  Sterimol/B4: 6.53758  Sterimol/L: 18.1406 
 
 Surface and Volume Properties
  Accessible surface: 615.757  Positive charged surface: 327.707  Negative charged surface: 288.05  Volume: 336.5
  Hydrophobic surface: 465.335  Hydrophilic surface: 150.422
 
 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.