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CHEMDIV-ZINC04971585

 MMsINC code: MMs00976325
Type: Neutral
Formula: C22H32N2O4S
SMILES:   S(=O)(=O)(CCC(=O)NC1CCCCCC1)c1cc2CC(N(c2cc1)C(=O)CC)C
InChI:   InChI=1/C22H32N2O4S/c1-3-22(26)24-16(2)14-17-15-19(10-11-20(17)24)29(27,28)13-12-21(25)23-18-8-6-4-5-7-9-18/h10-11,15-16,18H,3-9,12-14H2,1-2H3,(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.574 g/mol  logS: -4.38273  SlogP: 3.37697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760597  Sterimol/B1: 2.34665  Sterimol/B2: 2.49691  Sterimol/B3: 7.37286
  Sterimol/B4: 7.6544  Sterimol/L: 20.271 
 
 Surface and Volume Properties
  Accessible surface: 715.33  Positive charged surface: 486.339  Negative charged surface: 228.991  Volume: 402.75
  Hydrophobic surface: 553.488  Hydrophilic surface: 161.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.