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ENAMINE-ZINC05262694

 MMsINC code: MMs01604044
Type: Neutral
Formula: C17H12ClN5OS
SMILES:   Clc1nc2c(cc1CSc1nnnn1-c1ccc(O)cc1)cccc2
InChI:   InChI=1/C17H12ClN5OS/c18-16-12(9-11-3-1-2-4-15(11)19-16)10-25-17-20-21-22-23(17)13-5-7-14(24)8-6-13/h1-9,24H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.836 g/mol  logS: -5.71651  SlogP: 4.1282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068458  Sterimol/B1: 2.89908  Sterimol/B2: 3.72793  Sterimol/B3: 5.81194
  Sterimol/B4: 6.86173  Sterimol/L: 16.8057 
 
 Surface and Volume Properties
  Accessible surface: 595.467  Positive charged surface: 253.556  Negative charged surface: 302.855  Volume: 316.375
  Hydrophobic surface: 447.772  Hydrophilic surface: 147.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.