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ENAMINE-ZINC03535555

 MMsINC code: MMs01495970
Type: Neutral
Formula: C20H24N4O3S
SMILES:   S(C(C(=O)NC(=O)N)C)C1=Nc2c(cccc2)C(=O)N1CCC=1CCCCC=1
InChI:   InChI=1/C20H24N4O3S/c1-13(17(25)23-19(21)27)28-20-22-16-10-6-5-9-15(16)18(26)24(20)12-11-14-7-3-2-4-8-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H3,21,23,25,27)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -5.93495  SlogP: 3.337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423654  Sterimol/B1: 2.22924  Sterimol/B2: 4.44995  Sterimol/B3: 6.40122
  Sterimol/B4: 8.86438  Sterimol/L: 15.9815 
 
 Surface and Volume Properties
  Accessible surface: 656.783  Positive charged surface: 431.094  Negative charged surface: 225.69  Volume: 372.75
  Hydrophobic surface: 431.929  Hydrophilic surface: 224.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.