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CHEMDIV-ZINC05025924

 MMsINC code: MMs00979705
Type: Neutral
Formula: C21H27ClN4OS
SMILES:   Clc1ccc(cc1)-c1nn(c2sc(cc12)C(=O)NCCN(CCCC)CC)C
InChI:   InChI=1/C21H27ClN4OS/c1-4-6-12-26(5-2)13-11-23-20(27)18-14-17-19(24-25(3)21(17)28-18)15-7-9-16(22)10-8-15/h7-10,14H,4-6,11-13H2,1-3H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.993 g/mol  logS: -6.67768  SlogP: 5.1662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033915  Sterimol/B1: 2.90548  Sterimol/B2: 3.84064  Sterimol/B3: 4.89056
  Sterimol/B4: 8.70871  Sterimol/L: 20.8442 
 
 Surface and Volume Properties
  Accessible surface: 755.703  Positive charged surface: 460.214  Negative charged surface: 290.026  Volume: 404.25
  Hydrophobic surface: 642.959  Hydrophilic surface: 112.744
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00979706
CHEMDIV-ZINC05025924