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ASINEX-ZINC00852561

 MMsINC code: MMs00193211
Type: Neutral
Formula: C20H14N4O4S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)CN2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C20H14N4O4S/c25-16(11-24-18(27)14-3-1-2-4-15(14)19(24)28)22-13-7-5-12(6-8-13)17(26)23-20-21-9-10-29-20/h1-10H,11H2,(H,22,25)(H,21,23,26)

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Potential Energy
Epot(MMFF94)=87.0753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.422 g/mol  logS: -5.37252  SlogP: 2.6301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362541  Sterimol/B1: 2.56551  Sterimol/B2: 3.94102  Sterimol/B3: 4.2935
  Sterimol/B4: 7.88775  Sterimol/L: 20.3547 
 
 Surface and Volume Properties
  Accessible surface: 659.405  Positive charged surface: 354.515  Negative charged surface: 304.89  Volume: 348.875
  Hydrophobic surface: 466.619  Hydrophilic surface: 192.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.