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PEAKDALE-ZINC01502815

 MMsINC code: MMs02612940
Type: Neutral
Formula: C19H20N4O4S2
SMILES:   s1cccc1-c1nc(on1)C1CCN(CC1)C(=O)NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H20N4O4S2/c1-13-4-6-15(7-5-13)29(25,26)22-19(24)23-10-8-14(9-11-23)18-20-17(21-27-18)16-3-2-12-28-16/h2-7,12,14H,8-11H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.525 g/mol  logS: -5.69692  SlogP: 3.38442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607544  Sterimol/B1: 2.13839  Sterimol/B2: 3.57446  Sterimol/B3: 4.35116
  Sterimol/B4: 8.46913  Sterimol/L: 20.0833 
 
 Surface and Volume Properties
  Accessible surface: 689.97  Positive charged surface: 369.756  Negative charged surface: 320.214  Volume: 371
  Hydrophobic surface: 548.299  Hydrophilic surface: 141.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.