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IBS-ZINC02264181

 MMsINC code: MMs01818414
Type: Neutral
Formula: C22H33N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCCC1C(=O)NCC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H33N3O4S/c1-16(2)15-23-21(26)20-5-4-12-25(20)22(27)18-10-13-24(14-11-18)30(28,29)19-8-6-17(3)7-9-19/h6-9,16,18,20H,4-5,10-15H2,1-3H3,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.589 g/mol  logS: -3.6035  SlogP: 2.15892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10655  Sterimol/B1: 2.07881  Sterimol/B2: 2.86091  Sterimol/B3: 5.6073
  Sterimol/B4: 10.9323  Sterimol/L: 16.3215 
 
 Surface and Volume Properties
  Accessible surface: 731.472  Positive charged surface: 500.078  Negative charged surface: 231.394  Volume: 422
  Hydrophobic surface: 590.19  Hydrophilic surface: 141.282
 
 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.