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ENAMINE-ZINC02396074

 MMsINC code: MMs01250704
Type: Neutral
Formula: C15H12Cl2N4S
SMILES:   Clc1cccc(Cl)c1CSc1nnc(n1N)-c1ccccc1
InChI:   InChI=1/C15H12Cl2N4S/c16-12-7-4-8-13(17)11(12)9-22-15-20-19-14(21(15)18)10-5-2-1-3-6-10/h1-8H,9,18H2

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Potential Energy
Epot(MMFF94)=65.2298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.261 g/mol  logS: -7.50859  SlogP: 4.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451265  Sterimol/B1: 3.74356  Sterimol/B2: 3.92136  Sterimol/B3: 4.48704
  Sterimol/B4: 4.75062  Sterimol/L: 18.1968 
 
 Surface and Volume Properties
  Accessible surface: 562.212  Positive charged surface: 245.518  Negative charged surface: 316.694  Volume: 297.375
  Hydrophobic surface: 444.466  Hydrophilic surface: 117.746
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.