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IBS-ZINC02183428

 MMsINC code: MMs01797926
Type: Neutral
Formula: C16H21Cl2N5OS
SMILES:   Clc1cc(Cl)ccc1OCCSc1nc(nc(n1)NCC)NC(C)C
InChI:   InChI=1/C16H21Cl2N5OS/c1-4-19-14-21-15(20-10(2)3)23-16(22-14)25-8-7-24-13-6-5-11(17)9-12(13)18/h5-6,9-10H,4,7-8H2,1-3H3,(H2,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.1874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.35 g/mol  logS: -7.16467  SlogP: 4.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214148  Sterimol/B1: 1.969  Sterimol/B2: 3.20781  Sterimol/B3: 3.42514
  Sterimol/B4: 10.2747  Sterimol/L: 20.0464 
 
 Surface and Volume Properties
  Accessible surface: 697.76  Positive charged surface: 397.681  Negative charged surface: 300.079  Volume: 358.25
  Hydrophobic surface: 502.858  Hydrophilic surface: 194.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.