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CHEMDIV-ZINC05085031

 MMsINC code: MMs00988719
Type: Neutral
Formula: C17H16N2O3S2
SMILES:   s1c2n(CC(=O)Nc3cc(SC)ccc3)c(cc2cc1)C(OC)=O
InChI:   InChI=1/C17H16N2O3S2/c1-22-17(21)14-8-11-6-7-24-16(11)19(14)10-15(20)18-12-4-3-5-13(9-12)23-2/h3-9H,10H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -5.53952  SlogP: 4.1164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699194  Sterimol/B1: 2.2151  Sterimol/B2: 3.03928  Sterimol/B3: 4.06777
  Sterimol/B4: 9.49388  Sterimol/L: 17.2014 
 
 Surface and Volume Properties
  Accessible surface: 598.339  Positive charged surface: 325.494  Negative charged surface: 267.185  Volume: 323.5
  Hydrophobic surface: 485.33  Hydrophilic surface: 113.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.