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IBS-ZINC05454220

 MMsINC code: MMs01949622
Type: Neutral
Formula: C18H19ClN4OS
SMILES:   Clc1cc2[nH]c(SCC(=O)Nc3ccc(cc3)C(CC)C)nc2nc1
InChI:   InChI=1/C18H19ClN4OS/c1-3-11(2)12-4-6-14(7-5-12)21-16(24)10-25-18-22-15-8-13(19)9-20-17(15)23-18/h4-9,11H,3,10H2,1-2H3,(H,21,24)(H,20,22,23)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.896 g/mol  logS: -8.15694  SlogP: 4.8556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189689  Sterimol/B1: 2.33455  Sterimol/B2: 3.71211  Sterimol/B3: 4.02213
  Sterimol/B4: 4.34271  Sterimol/L: 22.8911 
 
 Surface and Volume Properties
  Accessible surface: 650.584  Positive charged surface: 376.775  Negative charged surface: 273.809  Volume: 340.75
  Hydrophobic surface: 454.601  Hydrophilic surface: 195.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.