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CHEMBRIDGE-ZINC01207321

 MMsINC code: MMs00687874
Type: Neutral
Formula: C21H16N2O2S
SMILES:   s1c2c(nc1-c1cc(NC(=O)Cc3ccccc3)ccc1O)cccc2
InChI:   InChI=1/C21H16N2O2S/c24-18-11-10-15(22-20(25)12-14-6-2-1-3-7-14)13-16(18)21-23-17-8-4-5-9-19(17)26-21/h1-11,13,24H,12H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -6.42516  SlogP: 4.85007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397209  Sterimol/B1: 2.62532  Sterimol/B2: 3.25222  Sterimol/B3: 4.12939
  Sterimol/B4: 9.36776  Sterimol/L: 16.5565 
 
 Surface and Volume Properties
  Accessible surface: 623.392  Positive charged surface: 355.853  Negative charged surface: 267.54  Volume: 334.625
  Hydrophobic surface: 526.883  Hydrophilic surface: 96.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.