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CHEMBLOCK-ZINC01438011

 MMsINC code: MMs00525473
Type: Neutral
Formula: C21H26N2O3S2
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)CSc1ncccc1)C(C)(C)C
InChI:   InChI=1/C21H26N2O3S2/c1-21(2,3)13-8-9-14-15(11-13)28-19(18(14)20(25)26-4)23-16(24)12-27-17-7-5-6-10-22-17/h5-7,10,13H,8-9,11-12H2,1-4H3,(H,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.582 g/mol  logS: -6.95226  SlogP: 4.81144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229594  Sterimol/B1: 1.969  Sterimol/B2: 3.52722  Sterimol/B3: 4.75318
  Sterimol/B4: 8.26062  Sterimol/L: 21.108 
 
 Surface and Volume Properties
  Accessible surface: 703.116  Positive charged surface: 462.485  Negative charged surface: 240.631  Volume: 392.375
  Hydrophobic surface: 537.217  Hydrophilic surface: 165.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.