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NIH-ZINC04101206

 MMsINC code: MMs02531292
Type: Neutral
Formula: C22H28N6O4S
SMILES:   S(CC(=O)N1CCN(CC1)C(OCC)=O)c1nnc(n1CCOC)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H28N6O4S/c1-3-32-22(30)27-10-8-26(9-11-27)19(29)15-33-21-25-24-20(28(21)12-13-31-2)17-14-23-18-7-5-4-6-16(17)18/h4-7,14,23H,3,8-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.57 g/mol  logS: -5.30476  SlogP: 2.732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354469  Sterimol/B1: 2.64657  Sterimol/B2: 3.58642  Sterimol/B3: 4.42203
  Sterimol/B4: 9.63812  Sterimol/L: 21.5846 
 
 Surface and Volume Properties
  Accessible surface: 800.133  Positive charged surface: 565.453  Negative charged surface: 231.673  Volume: 440.625
  Hydrophobic surface: 592.33  Hydrophilic surface: 207.803
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.