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IBS-ZINC02268078

 MMsINC code: MMs01819424
Type: Neutral
Formula: C15H18Cl2N4O2S
SMILES:   Clc1cc(Cl)ccc1OCCSc1nc(nc(OCC)n1)N(C)C
InChI:   InChI=1/C15H18Cl2N4O2S/c1-4-22-14-18-13(21(2)3)19-15(20-14)24-8-7-23-12-6-5-10(16)9-11(12)17/h5-6,9H,4,7-8H2,1-3H3

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Potential Energy
Epot(MMFF94)=-6.03133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.307 g/mol  logS: -6.89512  SlogP: 3.8142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107372  Sterimol/B1: 1.96911  Sterimol/B2: 2.37518  Sterimol/B3: 2.51297
  Sterimol/B4: 9.59798  Sterimol/L: 19.8107 
 
 Surface and Volume Properties
  Accessible surface: 663.716  Positive charged surface: 396.937  Negative charged surface: 266.779  Volume: 340.75
  Hydrophobic surface: 543.948  Hydrophilic surface: 119.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.