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CHEMDIV-ZINC04128283

 MMsINC code: MMs00928357
Type: Neutral
Formula: C22H33N3O3S
SMILES:   s1cccc1CN(C(=O)CNC(=O)C)C1(CCCCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H33N3O3S/c1-17(26)23-15-20(27)25(16-19-11-8-14-29-19)22(12-6-3-7-13-22)21(28)24-18-9-4-2-5-10-18/h8,11,14,18H,2-7,9-10,12-13,15-16H2,1H3,(H,23,26)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.59 g/mol  logS: -4.52647  SlogP: 3.631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206073  Sterimol/B1: 2.17576  Sterimol/B2: 4.45612  Sterimol/B3: 4.70419
  Sterimol/B4: 10.4621  Sterimol/L: 16.1182 
 
 Surface and Volume Properties
  Accessible surface: 665.781  Positive charged surface: 450.863  Negative charged surface: 214.918  Volume: 404.25
  Hydrophobic surface: 576.66  Hydrophilic surface: 89.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.