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PUBCHEM-ZINC03273273

 MMsINC code: MMs03010735
Type: Neutral
Formula: C20H20N4O3S2
SMILES:   s1c(nnc1SCC(=O)NCc1ccc(cc1)C(OC)=O)Nc1ccccc1C
InChI:   InChI=1/C20H20N4O3S2/c1-13-5-3-4-6-16(13)22-19-23-24-20(29-19)28-12-17(25)21-11-14-7-9-15(10-8-14)18(26)27-2/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.537 g/mol  logS: -7.04922  SlogP: 4.05162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171506  Sterimol/B1: 3.72424  Sterimol/B2: 3.73108  Sterimol/B3: 5.23474
  Sterimol/B4: 5.93947  Sterimol/L: 23.3346 
 
 Surface and Volume Properties
  Accessible surface: 733.093  Positive charged surface: 424.509  Negative charged surface: 308.584  Volume: 388.75
  Hydrophobic surface: 551.981  Hydrophilic surface: 181.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.