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IFLAB-ZINC04478833

 MMsINC code: MMs02052284
Type: Neutral
Formula: C20H20N4O3S
SMILES:   s1c2c(nc1NC(=O)NC1CC(=O)N(C1)c1ccc(OC)cc1)c(ccc2)C
InChI:   InChI=1/C20H20N4O3S/c1-12-4-3-5-16-18(12)22-20(28-16)23-19(26)21-13-10-17(25)24(11-13)14-6-8-15(27-2)9-7-14/h3-9,13H,10-11H2,1-2H3,(H2,21,22,23,26)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -4.84709  SlogP: 3.54032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187062  Sterimol/B1: 2.2274  Sterimol/B2: 2.76206  Sterimol/B3: 3.78957
  Sterimol/B4: 6.33446  Sterimol/L: 23.0485 
 
 Surface and Volume Properties
  Accessible surface: 668.68  Positive charged surface: 431.061  Negative charged surface: 237.619  Volume: 361
  Hydrophobic surface: 531.605  Hydrophilic surface: 137.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.