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ASINEX-ZINC00810080

 MMsINC code: MMs00174869
Type: Neutral
Formula: C21H31N3O4S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)CCC(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C21H31N3O4S/c22-21(26)17-12-14-24(15-13-17)20(25)11-8-16-6-9-19(10-7-16)29(27,28)23-18-4-2-1-3-5-18/h6-7,9-10,17-18,23H,1-5,8,11-15H2,(H2,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.562 g/mol  logS: -3.26495  SlogP: 1.95407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666204  Sterimol/B1: 3.2927  Sterimol/B2: 3.42712  Sterimol/B3: 5.53696
  Sterimol/B4: 6.29772  Sterimol/L: 20.1224 
 
 Surface and Volume Properties
  Accessible surface: 703.743  Positive charged surface: 485.613  Negative charged surface: 218.131  Volume: 397
  Hydrophobic surface: 497.315  Hydrophilic surface: 206.428
 
 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.