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CHEMBLOCK-ZINC04788838

 MMsINC code: MMs00580547
Type: Neutral
Formula: C20H20N2O3S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)CC(CC(O)=O)(C)C)cc1)cccc2
InChI:   InChI=1/C20H20N2O3S/c1-20(2,12-18(24)25)11-17(23)21-14-9-7-13(8-10-14)19-22-15-5-3-4-6-16(15)26-19/h3-10H,11-12H2,1-2H3,(H,21,23)(H,24,25)

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Potential Energy
Epot(MMFF94)=104.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -5.94963  SlogP: 4.7928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214485  Sterimol/B1: 2.04177  Sterimol/B2: 3.99321  Sterimol/B3: 4.8246
  Sterimol/B4: 5.27788  Sterimol/L: 21.2918 
 
 Surface and Volume Properties
  Accessible surface: 626.112  Positive charged surface: 362.062  Negative charged surface: 264.05  Volume: 342.75
  Hydrophobic surface: 457.991  Hydrophilic surface: 168.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00580548
CHEMBLOCK-ZINC04788838