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CHEMDIV-ZINC04873047

 MMsINC code: MMs00959031
Type: Neutral
Formula: C20H36N2O4S
SMILES:   S(CCC(NC(=O)C(NC(=O)C1CCC(CC1)C)C(CC)C)C(OC)=O)C
InChI:   InChI=1/C20H36N2O4S/c1-6-14(3)17(22-18(23)15-9-7-13(2)8-10-15)19(24)21-16(11-12-27-5)20(25)26-4/h13-17H,6-12H2,1-5H3,(H,21,24)(H,22,23)/t13-,14-,15+,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.584 g/mol  logS: -5.15321  SlogP: 2.7545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126153  Sterimol/B1: 2.25914  Sterimol/B2: 6.19368  Sterimol/B3: 6.64024
  Sterimol/B4: 7.11775  Sterimol/L: 16.1912 
 
 Surface and Volume Properties
  Accessible surface: 691.306  Positive charged surface: 495.273  Negative charged surface: 196.033  Volume: 403.625
  Hydrophobic surface: 524.998  Hydrophilic surface: 166.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.