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CHEMDIV-ZINC06899542

MMsINC code: MMs01058183

Type: Neutral
Formula: C21H24N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ncc(cc1)C)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C21H24N4O3S/c1-14-7-10-20(22-12-14)24-21(26)13-25(2)29(27,28)15-8-9-19-17(11-15)16-5-3-4-6-18(16)23-19/h7-12,23H,3-6,13H2,1-2H3,(H,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.8279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -3.88717  SlogP: 3.00926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188771  Sterimol/B1: 2.5128  Sterimol/B2: 2.77935  Sterimol/B3: 5.60244
  Sterimol/B4: 9.23819  Sterimol/L: 14.2686 
 
 Surface and Volume Properties
  Accessible surface: 627.819  Positive charged surface: 440.169  Negative charged surface: 184.508  Volume: 381.75
  Hydrophobic surface: 501.754  Hydrophilic surface: 126.065
 
 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.