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NCID-ZINC04429914

 MMsINC code: MMs02387848
Type: Neutral
Formula: C20H23ClN2OS
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(SCCN(CC)CC)c2cc1
InChI:   InChI=1/C20H23ClN2OS/c1-4-23(5-2)10-11-25-20-16-8-6-14(21)12-19(16)22-18-9-7-15(24-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.936 g/mol  logS: -6.17848  SlogP: 5.4839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093822  Sterimol/B1: 3.28511  Sterimol/B2: 4.87123  Sterimol/B3: 4.90042
  Sterimol/B4: 10.8701  Sterimol/L: 13.7091 
 
 Surface and Volume Properties
  Accessible surface: 652.545  Positive charged surface: 402.709  Negative charged surface: 241.204  Volume: 356.75
  Hydrophobic surface: 545.453  Hydrophilic surface: 107.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02387849
NCID-ZINC04429914