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CHEMDIV-ZINC06939002

 MMsINC code: MMs01065617
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S(=O)(=O)(N(C)C1CCCCC1)c1ccc(cc1)CN1C(=O)c2c(nccc2)C1=O
InChI:   InChI=1/C21H23N3O4S/c1-23(16-6-3-2-4-7-16)29(27,28)17-11-9-15(10-12-17)14-24-20(25)18-8-5-13-22-19(18)21(24)26/h5,8-13,16H,2-4,6-7,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -3.98211  SlogP: 3.0974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649747  Sterimol/B1: 2.43342  Sterimol/B2: 3.83161  Sterimol/B3: 4.72479
  Sterimol/B4: 6.80207  Sterimol/L: 19.1057 
 
 Surface and Volume Properties
  Accessible surface: 645.769  Positive charged surface: 414.398  Negative charged surface: 231.371  Volume: 377.375
  Hydrophobic surface: 489.881  Hydrophilic surface: 155.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.