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CHEMDIV-ZINC03039932

 MMsINC code: MMs00906807
Type: Neutral
Formula: C20H20ClN3OS
SMILES:   Clc1cc(Sc2nc3c(cccc3)c(c2)C(=O)NCCN(C)C)ccc1
InChI:   InChI=1/C20H20ClN3OS/c1-24(2)11-10-22-20(25)17-13-19(23-18-9-4-3-8-16(17)18)26-15-7-5-6-14(21)12-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.919 g/mol  logS: -5.90825  SlogP: 4.3308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408797  Sterimol/B1: 2.72843  Sterimol/B2: 3.77508  Sterimol/B3: 4.51019
  Sterimol/B4: 8.56495  Sterimol/L: 18.8114 
 
 Surface and Volume Properties
  Accessible surface: 668.614  Positive charged surface: 396.724  Negative charged surface: 266.451  Volume: 361.75
  Hydrophobic surface: 579.738  Hydrophilic surface: 88.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00906808
CHEMDIV-ZINC03039932