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PUBCHEM-ZINC05835506

 MMsINC code: MMs03407792
Type: Neutral
Formula: C19H20Cl2N4S
SMILES:   Clc1cc(Sc2n(Cc3ncccc3)c(nc2C(C)C)CN)cc(Cl)c1
InChI:   InChI=1/C19H20Cl2N4S/c1-12(2)18-19(26-16-8-13(20)7-14(21)9-16)25(17(10-22)24-18)11-15-5-3-4-6-23-15/h3-9,12H,10-11,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.369 g/mol  logS: -5.38456  SlogP: 5.8993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276992  Sterimol/B1: 2.66844  Sterimol/B2: 4.84394  Sterimol/B3: 5.23219
  Sterimol/B4: 9.1751  Sterimol/L: 14.7418 
 
 Surface and Volume Properties
  Accessible surface: 645.075  Positive charged surface: 347.341  Negative charged surface: 297.733  Volume: 372.125
  Hydrophobic surface: 534.671  Hydrophilic surface: 110.404
 
 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


MMs03407793
PUBCHEM-ZINC05835506