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CHEMDIV-ZINC06913920

 MMsINC code: MMs01060279
Type: Neutral
Formula: C20H15ClN2OS
SMILES:   Clc1cccc(NC(=O)c2sc(-n3c4c(cccc4)cc3)cc2)c1C
InChI:   InChI=1/C20H15ClN2OS/c1-13-15(21)6-4-7-16(13)22-20(24)18-9-10-19(25-18)23-12-11-14-5-2-3-8-17(14)23/h2-12H,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.872 g/mol  logS: -6.37533  SlogP: 5.90612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631556  Sterimol/B1: 2.34993  Sterimol/B2: 2.46308  Sterimol/B3: 5.22865
  Sterimol/B4: 6.92064  Sterimol/L: 17.8361 
 
 Surface and Volume Properties
  Accessible surface: 601.66  Positive charged surface: 270.967  Negative charged surface: 325.504  Volume: 335.125
  Hydrophobic surface: 551.095  Hydrophilic surface: 50.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.