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PUBCHEM-ZINC00538635

 MMsINC code: MMs02700757
Type: Neutral
Formula: C20H20Cl2N4O2S
SMILES:   Clc1cc(Sc2n(Cc3ccncc3)c(nc2C(C)C)COC(=O)N)cc(Cl)c1
InChI:   InChI=1/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)

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Potential Energy
Epot(MMFF94)=42.2945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.378 g/mol  logS: -5.89566  SlogP: 6.0359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246297  Sterimol/B1: 2.11927  Sterimol/B2: 4.38341  Sterimol/B3: 6.08875
  Sterimol/B4: 8.62935  Sterimol/L: 16.4616 
 
 Surface and Volume Properties
  Accessible surface: 674.878  Positive charged surface: 362.988  Negative charged surface: 311.89  Volume: 393.75
  Hydrophobic surface: 492.668  Hydrophilic surface: 182.21
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.