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IBS-ZINC01261605

 MMsINC code: MMs01764911
Type: Neutral
Formula: C18H16Cl2N4OS
SMILES:   Clc1cc(ccc1Cl)\C=N\NC(=O)CSc1nc2c(n1CC)cccc2
InChI:   InChI=1/C18H16Cl2N4OS/c1-2-24-16-6-4-3-5-15(16)22-18(24)26-11-17(25)23-21-10-12-7-8-13(19)14(20)9-12/h3-10H,2,11H2,1H3,(H,23,25)/b21-10+

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Potential Energy
Epot(MMFF94)=75.8815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.325 g/mol  logS: -7.29723  SlogP: 4.8718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00827649  Sterimol/B1: 2.04141  Sterimol/B2: 2.54711  Sterimol/B3: 3.40801
  Sterimol/B4: 7.94482  Sterimol/L: 21.8983 
 
 Surface and Volume Properties
  Accessible surface: 681.04  Positive charged surface: 346.23  Negative charged surface: 334.81  Volume: 356.5
  Hydrophobic surface: 525.417  Hydrophilic surface: 155.623
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.