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ENAMINE-ZINC04477484

 MMsINC code: MMs01540518
Type: Neutral
Formula: C20H21N3O5S
SMILES:   S1(=O)(=O)CC(NC(=O)CN2C(=O)C(NC2=O)(C)c2c3c(ccc2)cccc3)CC1
InChI:   InChI=1/C20H21N3O5S/c1-20(16-8-4-6-13-5-2-3-7-15(13)16)18(25)23(19(26)22-20)11-17(24)21-14-9-10-29(27,28)12-14/h2-8,14H,9-12H2,1H3,(H,21,24)(H,22,26)/t14-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -4.64183  SlogP: 1.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152702  Sterimol/B1: 2.81617  Sterimol/B2: 3.9919  Sterimol/B3: 5.9822
  Sterimol/B4: 7.55871  Sterimol/L: 15.8561 
 
 Surface and Volume Properties
  Accessible surface: 636.328  Positive charged surface: 355.478  Negative charged surface: 273.198  Volume: 361.125
  Hydrophobic surface: 428.3  Hydrophilic surface: 208.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.