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CHEMDIV-ZINC05066836

 MMsINC code: MMs00986362
Type: Neutral
Formula: C20H28ClN3O2S
SMILES:   Clc1cc2c(N(C)C(=O)C=C2SCC(=O)NCCN(CCCC)CC)cc1
InChI:   InChI=1/C20H28ClN3O2S/c1-4-6-10-24(5-2)11-9-22-19(25)14-27-18-13-20(26)23(3)17-8-7-15(21)12-16(17)18/h7-8,12-13H,4-6,9-11,14H2,1-3H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.982 g/mol  logS: -5.34279  SlogP: 3.6287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266244  Sterimol/B1: 2.98871  Sterimol/B2: 4.02547  Sterimol/B3: 4.57165
  Sterimol/B4: 7.53434  Sterimol/L: 20.9342 
 
 Surface and Volume Properties
  Accessible surface: 731.551  Positive charged surface: 471.401  Negative charged surface: 260.15  Volume: 393.875
  Hydrophobic surface: 565.356  Hydrophilic surface: 166.195
 
 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


MMs00986363
CHEMDIV-ZINC05066836