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ASINEX-ZINC04945543

 MMsINC code: MMs00410558
Type: Ionized
Formula: C18H17N4O3S2-
SMILES:   S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1[nH]c(-c2ccccc2)c(n1)C
InChI:   InChI=1/C18H18N4O3S2/c1-12-17(13-5-3-2-4-6-13)22-18(20-12)26-11-16(23)21-14-7-9-15(10-8-14)27(19,24)25/h2-10H,11H2,1H3,(H4,19,20,21,22,23,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.491 g/mol  logS: -6.56824  SlogP: 3.08752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046535  Sterimol/B1: 2.40024  Sterimol/B2: 3.02731  Sterimol/B3: 4.68584
  Sterimol/B4: 6.57018  Sterimol/L: 21.7474 
 
 Surface and Volume Properties
  Accessible surface: 668.622  Positive charged surface: 329.006  Negative charged surface: 339.616  Volume: 352.375
  Hydrophobic surface: 447.291  Hydrophilic surface: 221.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs00410557
ASINEX-ZINC04945543