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ENAMINE-ZINC06887065

 MMsINC code: MMs01711545
Type: Neutral
Formula: C19H20ClN5O2S
SMILES:   Clc1ccc(nc1)NC(=O)CSc1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H20ClN5O2S/c1-12(2)25-18(13-4-7-15(27-3)8-5-13)23-24-19(25)28-11-17(26)22-16-9-6-14(20)10-21-16/h4-10,12H,11H2,1-3H3,(H,21,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.921 g/mol  logS: -6.67483  SlogP: 4.4093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199823  Sterimol/B1: 2.42839  Sterimol/B2: 2.52666  Sterimol/B3: 4.7887
  Sterimol/B4: 6.75448  Sterimol/L: 23.4752 
 
 Surface and Volume Properties
  Accessible surface: 681.274  Positive charged surface: 404.319  Negative charged surface: 276.955  Volume: 372.5
  Hydrophobic surface: 519.074  Hydrophilic surface: 162.2
 
 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.