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ENAMINE-ZINC06945993

 MMsINC code: MMs01715994
Type: Neutral
Formula: C15H11Cl2N3O2S
SMILES:   Clc1cc(cnc1Cl)C(=O)Nc1sc2cc(OCC)ccc2n1
InChI:   InChI=1/C15H11Cl2N3O2S/c1-2-22-9-3-4-11-12(6-9)23-15(19-11)20-14(21)8-5-10(16)13(17)18-7-8/h3-7H,2H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.244 g/mol  logS: -5.54101  SlogP: 4.6491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00362821  Sterimol/B1: 2.37525  Sterimol/B2: 2.37659  Sterimol/B3: 4.43633
  Sterimol/B4: 4.52301  Sterimol/L: 20.6622 
 
 Surface and Volume Properties
  Accessible surface: 586.853  Positive charged surface: 278.646  Negative charged surface: 308.207  Volume: 303.25
  Hydrophobic surface: 460.743  Hydrophilic surface: 126.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.