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PUBCHEM-ZINC05835514

 MMsINC code: MMs03407797
Type: Neutral
Formula: C19H20Cl2N4S
SMILES:   Clc1cc(Sc2n(Cc3cccnc3)c(nc2C(C)C)CN)cc(Cl)c1
InChI:   InChI=1/C19H20Cl2N4S/c1-12(2)18-19(26-16-7-14(20)6-15(21)8-16)25(17(9-22)24-18)11-13-4-3-5-23-10-13/h3-8,10,12H,9,11,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.369 g/mol  logS: -5.23164  SlogP: 5.8993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211841  Sterimol/B1: 2.56547  Sterimol/B2: 3.64617  Sterimol/B3: 5.60024
  Sterimol/B4: 8.33638  Sterimol/L: 13.2852 
 
 Surface and Volume Properties
  Accessible surface: 600.867  Positive charged surface: 327.843  Negative charged surface: 273.024  Volume: 368.875
  Hydrophobic surface: 460.689  Hydrophilic surface: 140.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03407798
PUBCHEM-ZINC05835514