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PUBCHEM-ZINC06858958

 MMsINC code: MMs03878488
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1cc(nc1NC(=O)C(NC(=O)c1ccccc1)C(C)C)-c1cccnc1
InChI:   InChI=1/C20H20N4O2S/c1-13(2)17(23-18(25)14-7-4-3-5-8-14)19(26)24-20-22-16(12-27-20)15-9-6-10-21-11-15/h3-13,17H,1-2H3,(H,23,25)(H,22,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.8666  SlogP: 3.5982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492719  Sterimol/B1: 2.13879  Sterimol/B2: 3.77215  Sterimol/B3: 5.7487
  Sterimol/B4: 6.3526  Sterimol/L: 20.4752 
 
 Surface and Volume Properties
  Accessible surface: 650.856  Positive charged surface: 386.171  Negative charged surface: 264.685  Volume: 357.875
  Hydrophobic surface: 520.875  Hydrophilic surface: 129.981
 
 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.