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CHEMDIV-ZINC02308403

 MMsINC code: MMs00873524
Type: Neutral
Formula: C21H16ClN3OS
SMILES:   Clc1ccccc1NC(=O)Nc1ccc(cc1)-c1sc2cc(ccc2n1)C
InChI:   InChI=1/C21H16ClN3OS/c1-13-6-11-18-19(12-13)27-20(24-18)14-7-9-15(10-8-14)23-21(26)25-17-5-3-2-4-16(17)22/h2-12H,1H3,(H2,23,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.898 g/mol  logS: -7.83103  SlogP: 6.56912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163249  Sterimol/B1: 2.91389  Sterimol/B2: 3.82634  Sterimol/B3: 3.95251
  Sterimol/B4: 5.33764  Sterimol/L: 21.4404 
 
 Surface and Volume Properties
  Accessible surface: 656.006  Positive charged surface: 330.518  Negative charged surface: 325.488  Volume: 354.375
  Hydrophobic surface: 578.629  Hydrophilic surface: 77.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.