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ENAMINE-ZINC03536703

 MMsINC code: MMs01496503
Type: Neutral
Formula: C20H28N4O3S
SMILES:   S(CC(=O)NC(=O)NC(C)C)C1=Nc2c(cccc2)C(=O)N1CCCCCC
InChI:   InChI=1/C20H28N4O3S/c1-4-5-6-9-12-24-18(26)15-10-7-8-11-16(15)22-20(24)28-13-17(25)23-19(27)21-14(2)3/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3,(H2,21,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -6.26346  SlogP: 3.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409913  Sterimol/B1: 2.44535  Sterimol/B2: 2.51788  Sterimol/B3: 4.63255
  Sterimol/B4: 13.6716  Sterimol/L: 18.1316 
 
 Surface and Volume Properties
  Accessible surface: 741.052  Positive charged surface: 504.407  Negative charged surface: 236.645  Volume: 393.25
  Hydrophobic surface: 518.724  Hydrophilic surface: 222.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.