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IFLAB-ZINC02723676

 MMsINC code: MMs02002705
Type: Neutral
Formula: C18H15Cl2N3O2S
SMILES:   Clc1cc(NC(=O)CSc2nccn2-c2cc(Cl)ccc2)c(OC)cc1
InChI:   InChI=1/C18H15Cl2N3O2S/c1-25-16-6-5-13(20)10-15(16)22-17(24)11-26-18-21-7-8-23(18)14-4-2-3-12(19)9-14/h2-10H,11H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.309 g/mol  logS: -6.8455  SlogP: 4.9185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284063  Sterimol/B1: 2.76846  Sterimol/B2: 3.92703  Sterimol/B3: 3.96851
  Sterimol/B4: 8.15609  Sterimol/L: 17.1742 
 
 Surface and Volume Properties
  Accessible surface: 656.177  Positive charged surface: 350.214  Negative charged surface: 305.963  Volume: 350.375
  Hydrophobic surface: 553.662  Hydrophilic surface: 102.515
 
 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.