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PUBCHEM-ZINC06050060

 MMsINC code: MMs03514689
Type: Neutral
Formula: C20H29N3O3S
SMILES:   S(CC(NC(=O)C)C(=O)N1CC(CCC1)C(=O)N)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H29N3O3S/c1-13(2)15-6-8-17(9-7-15)27-12-18(22-14(3)24)20(26)23-10-4-5-16(11-23)19(21)25/h6-9,13,16,18H,4-5,10-12H2,1-3H3,(H2,21,25)(H,22,24)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.536 g/mol  logS: -4.74457  SlogP: 2.1307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082664  Sterimol/B1: 1.97785  Sterimol/B2: 4.00813  Sterimol/B3: 4.40108
  Sterimol/B4: 9.85769  Sterimol/L: 18.3596 
 
 Surface and Volume Properties
  Accessible surface: 687.997  Positive charged surface: 452.065  Negative charged surface: 235.932  Volume: 381.375
  Hydrophobic surface: 462.686  Hydrophilic surface: 225.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.