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CHEMDIV-ZINC03911536

 MMsINC code: MMs00920917
Type: Tautomer
Formula: C20H18ClN3S
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1ccc(cc1)C(C)C)c(n2)-c1sccc1
InChI:   InChI=1/C20H18ClN3S/c1-13(2)14-5-8-16(9-6-14)22-20-19(17-4-3-11-25-17)23-18-10-7-15(21)12-24(18)20/h3-13,22H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.904 g/mol  logS: -6.90022  SlogP: 6.6515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117988  Sterimol/B1: 2.32428  Sterimol/B2: 5.71205  Sterimol/B3: 5.73172
  Sterimol/B4: 8.68312  Sterimol/L: 13.9658 
 
 Surface and Volume Properties
  Accessible surface: 614.989  Positive charged surface: 315.323  Negative charged surface: 299.666  Volume: 345.375
  Hydrophobic surface: 540.127  Hydrophilic surface: 74.862
 
 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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Parent related molecule:


MMs00920916
CHEMDIV-ZINC03911536