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ENAMINE-ZINC05445345

 MMsINC code: MMs01613958
Type: Neutral
Formula: C20H29N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCCCC1C)c1ccc(NC(OC)=O)cc1
InChI:   InChI=1/C20H29N3O5S/c1-15-5-3-4-12-23(15)19(24)16-10-13-22(14-11-16)29(26,27)18-8-6-17(7-9-18)21-20(25)28-2/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,21,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.534 g/mol  logS: -3.03415  SlogP: 2.6666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136061  Sterimol/B1: 2.16924  Sterimol/B2: 3.89915  Sterimol/B3: 6.6536
  Sterimol/B4: 8.29138  Sterimol/L: 17.0118 
 
 Surface and Volume Properties
  Accessible surface: 671.304  Positive charged surface: 486.203  Negative charged surface: 185.101  Volume: 386.75
  Hydrophobic surface: 517.821  Hydrophilic surface: 153.483
 
 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.