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IBS-ZINC06669888

 MMsINC code: MMs01965258
Type: Neutral
Formula: C20H24N4O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccncc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H24N4O4S/c1-15(25)23-18-2-4-19(5-3-18)29(27,28)24-12-8-17(9-13-24)20(26)22-14-16-6-10-21-11-7-16/h2-7,10-11,17H,8-9,12-14H2,1H3,(H,22,26)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.502 g/mol  logS: -2.49908  SlogP: 2.0235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906802  Sterimol/B1: 2.24442  Sterimol/B2: 3.73966  Sterimol/B3: 4.70127
  Sterimol/B4: 9.74931  Sterimol/L: 18.9636 
 
 Surface and Volume Properties
  Accessible surface: 683.696  Positive charged surface: 455.543  Negative charged surface: 228.153  Volume: 377.75
  Hydrophobic surface: 515.688  Hydrophilic surface: 168.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.