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NIH-ZINC04195644

 MMsINC code: MMs02533299
Type: Neutral
Formula: C22H33N3O6S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1cc(C)c(OCC(=O)N2CCN(CC2)C(OCC)=O)cc1
InChI:   InChI=1/C22H33N3O6S/c1-3-30-22(27)25-13-11-24(12-14-25)21(26)16-31-20-10-9-19(15-17(20)2)32(28,29)23-18-7-5-4-6-8-18/h9-10,15,18,23H,3-8,11-14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.587 g/mol  logS: -3.59088  SlogP: 2.28552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641483  Sterimol/B1: 2.2135  Sterimol/B2: 4.99958  Sterimol/B3: 5.07632
  Sterimol/B4: 8.74943  Sterimol/L: 21.9088 
 
 Surface and Volume Properties
  Accessible surface: 779.02  Positive charged surface: 555.653  Negative charged surface: 223.367  Volume: 435.125
  Hydrophobic surface: 610.241  Hydrophilic surface: 168.779
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.