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ENAMINE-ZINC01922699

 MMsINC code: MMs01245759
Type: Neutral
Formula: C17H17ClN4OS
SMILES:   Clc1ccc(OCCn2c(nnc2SCc2ccccc2)N)cc1
InChI:   InChI=1/C17H17ClN4OS/c18-14-6-8-15(9-7-14)23-11-10-22-16(19)20-21-17(22)24-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.869 g/mol  logS: -6.17006  SlogP: 4.4178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837993  Sterimol/B1: 3.50166  Sterimol/B2: 3.62731  Sterimol/B3: 4.22996
  Sterimol/B4: 9.02145  Sterimol/L: 16.5665 
 
 Surface and Volume Properties
  Accessible surface: 629.359  Positive charged surface: 330.004  Negative charged surface: 299.355  Volume: 331
  Hydrophobic surface: 479.503  Hydrophilic surface: 149.856
 
 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.