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ANALYTICONDISCOVERY-ZINC04260745

 MMsINC code: MMs00034750
Type: Neutral
Formula: C17H17N3O4S2
SMILES:   s1cccc1S(=O)(=O)N1C2C(NC(=O)N(Cc3ccccc3)C2=O)CC1
InChI:   InChI=1/C17H17N3O4S2/c21-16-15-13(8-9-20(15)26(23,24)14-7-4-10-25-14)18-17(22)19(16)11-12-5-2-1-3-6-12/h1-7,10,13,15H,8-9,11H2,(H,18,22)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.472 g/mol  logS: -3.82591  SlogP: 1.8981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134344  Sterimol/B1: 3.68154  Sterimol/B2: 4.69969  Sterimol/B3: 4.84618
  Sterimol/B4: 6.82596  Sterimol/L: 13.8202 
 
 Surface and Volume Properties
  Accessible surface: 561.695  Positive charged surface: 313.42  Negative charged surface: 248.275  Volume: 330
  Hydrophobic surface: 431.535  Hydrophilic surface: 130.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.