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FDA-ZINC00001206

 MMsINC code: MMs01724863
Type: Tautomer
Formula: C18H18ClN3S
SMILES:   Clc1cc2c(Sc3c(N=C2N2CCN(CC2)C)cccc3)cc1
InChI:   InChI=1/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.882 g/mol  logS: -5.32443  SlogP: 4.1303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1117  Sterimol/B1: 3.4198  Sterimol/B2: 3.76332  Sterimol/B3: 4.89982
  Sterimol/B4: 7.77722  Sterimol/L: 14.7402 
 
 Surface and Volume Properties
  Accessible surface: 559.478  Positive charged surface: 346.834  Negative charged surface: 212.643  Volume: 315.875
  Hydrophobic surface: 509.847  Hydrophilic surface: 49.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01724862
FDA-ZINC00001206