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ENAMINE-ZINC02395673

 MMsINC code: MMs01250701
Type: Neutral
Formula: C15H11Cl3N4S
SMILES:   Clc1cc(Cl)ccc1CSc1nnc(n1N)-c1ccc(Cl)cc1
InChI:   InChI=1/C15H11Cl3N4S/c16-11-4-1-9(2-5-11)14-20-21-15(22(14)19)23-8-10-3-6-12(17)7-13(10)18/h1-7H,8,19H2

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Potential Energy
Epot(MMFF94)=62.9227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.706 g/mol  logS: -8.24288  SlogP: 5.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406298  Sterimol/B1: 2.48038  Sterimol/B2: 3.70812  Sterimol/B3: 4.71186
  Sterimol/B4: 5.21621  Sterimol/L: 20.5965 
 
 Surface and Volume Properties
  Accessible surface: 593.747  Positive charged surface: 226.144  Negative charged surface: 367.603  Volume: 313.75
  Hydrophobic surface: 473.045  Hydrophilic surface: 120.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.