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CHEMBLOCK-ZINC04524567

 MMsINC code: MMs00555057
Type: Neutral
Formula: C20H24N4O3S
SMILES:   s1cc(nc1NC(=O)C(NC(OC(C)(C)C)=O)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C20H24N4O3S/c1-12-11-28-18(22-12)24-17(25)16(23-19(26)27-20(2,3)4)9-13-10-21-15-8-6-5-7-14(13)15/h5-8,10-11,16,21H,9H2,1-4H3,(H,23,26)(H,22,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -4.72202  SlogP: 4.00729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530662  Sterimol/B1: 3.04944  Sterimol/B2: 3.58621  Sterimol/B3: 7.01007
  Sterimol/B4: 8.14367  Sterimol/L: 16.0959 
 
 Surface and Volume Properties
  Accessible surface: 670.614  Positive charged surface: 408.089  Negative charged surface: 259.098  Volume: 375.75
  Hydrophobic surface: 487.671  Hydrophilic surface: 182.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.