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KEYORGANICS-ZINC03135117

 MMsINC code: MMs02113636
Type: Tautomer
Formula: C25H21ClN2S
SMILES:   Clc1ccc(cc1)CSc1nc(c(n1CC=C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H21ClN2S/c1-2-17-28-24(21-11-7-4-8-12-21)23(20-9-5-3-6-10-20)27-25(28)29-18-19-13-15-22(26)16-14-19/h2-16H,1,17-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.976 g/mol  logS: -9.29503  SlogP: 7.8816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626358  Sterimol/B1: 2.097  Sterimol/B2: 2.76366  Sterimol/B3: 4.42701
  Sterimol/B4: 11.0953  Sterimol/L: 19.2027 
 
 Surface and Volume Properties
  Accessible surface: 701.513  Positive charged surface: 360.606  Negative charged surface: 340.907  Volume: 404.875
  Hydrophobic surface: 611.417  Hydrophilic surface: 90.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02113635
KEYORGANICS-ZINC03135117