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NIH-ZINC06467783

 MMsINC code: MMs02537145
Type: Neutral
Formula: C20H21N5O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C)c1cc(ccc1)C(=O)Nc1[nH]c2c(n1)cccc
2
InChI:   InChI=1/C20H21N5O4S/c1-14(26)24-9-11-25(12-10-24)30(28,29)16-6-4-5-15(13-16)19(27)23-20-21-17-7-2-3-8-18(17)22-20/h2-8,13H,9-12H2,1H3,(H2,21,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.485 g/mol  logS: -4.51265  SlogP: 1.668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380134  Sterimol/B1: 1.969  Sterimol/B2: 2.58377  Sterimol/B3: 5.50116
  Sterimol/B4: 9.32907  Sterimol/L: 20.0239 
 
 Surface and Volume Properties
  Accessible surface: 675.172  Positive charged surface: 399.864  Negative charged surface: 275.308  Volume: 376.875
  Hydrophobic surface: 486.786  Hydrophilic surface: 188.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.