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ENAMINE-ZINC03339200

 MMsINC code: MMs01382032
Type: Neutral
Formula: C20H21N5O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1nncn1-c1ccccc1
InChI:   InChI=1/C20H21N5O3S2/c26-19(14-29-20-23-21-15-25(20)17-6-2-1-3-7-17)22-16-8-10-18(11-9-16)30(27,28)24-12-4-5-13-24/h1-3,6-11,15H,4-5,12-14H2,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.552 g/mol  logS: -5.78676  SlogP: 2.7826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364449  Sterimol/B1: 2.46128  Sterimol/B2: 4.2125  Sterimol/B3: 4.33044
  Sterimol/B4: 7.64599  Sterimol/L: 21.2007 
 
 Surface and Volume Properties
  Accessible surface: 708.471  Positive charged surface: 417.9  Negative charged surface: 290.571  Volume: 393.875
  Hydrophobic surface: 536.177  Hydrophilic surface: 172.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.