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ENAMINE-ZINC03375137

 MMsINC code: MMs01403880
Type: Neutral
Formula: C20H28N4O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NNC1CC(=O)N(CCC(C)C)C1=O
InChI:   InChI=1/C20H28N4O5S/c1-14(2)9-12-24-18(25)13-17(20(24)27)21-22-19(26)15-5-7-16(8-6-15)30(28,29)23-10-3-4-11-23/h5-8,14,17,21H,3-4,9-13H2,1-2H3,(H,22,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.533 g/mol  logS: -3.73831  SlogP: 0.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746269  Sterimol/B1: 2.40831  Sterimol/B2: 4.29941  Sterimol/B3: 4.62311
  Sterimol/B4: 9.11284  Sterimol/L: 18.6688 
 
 Surface and Volume Properties
  Accessible surface: 710.391  Positive charged surface: 437.527  Negative charged surface: 272.863  Volume: 397.375
  Hydrophobic surface: 482.159  Hydrophilic surface: 228.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.