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ENAMINE-ZINC05015499

 MMsINC code: MMs01574589
Type: Neutral
Formula: C18H19ClN6OS
SMILES:   Clc1ccc(nc1)NC(=O)CSc1nnnn1-c1ccc(cc1)CCCC
InChI:   InChI=1/C18H19ClN6OS/c1-2-3-4-13-5-8-15(9-6-13)25-18(22-23-24-25)27-12-17(26)21-16-10-7-14(19)11-20-16/h5-11H,2-4,12H2,1H3,(H,20,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.91 g/mol  logS: -6.47989  SlogP: 3.78407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196656  Sterimol/B1: 2.44354  Sterimol/B2: 4.30726  Sterimol/B3: 4.39047
  Sterimol/B4: 8.3697  Sterimol/L: 21.2677 
 
 Surface and Volume Properties
  Accessible surface: 690.202  Positive charged surface: 366.784  Negative charged surface: 289.851  Volume: 362.625
  Hydrophobic surface: 536.156  Hydrophilic surface: 154.046
 
 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.