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CHEMDIV-ZINC06808511

 MMsINC code: MMs01036036
Type: Neutral
Formula: C20H24ClN3OS2
SMILES:   Clc1cc2SCc3cc(sc3-c2cc1)C(=O)NCCCN1CCN(CC1)C
InChI:   InChI=1/C20H24ClN3OS2/c1-23-7-9-24(10-8-23)6-2-5-22-20(25)18-11-14-13-26-17-12-15(21)3-4-16(17)19(14)27-18/h3-4,11-12H,2,5-10,13H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.017 g/mol  logS: -5.75734  SlogP: 4.3079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157938  Sterimol/B1: 3.05894  Sterimol/B2: 3.34107  Sterimol/B3: 3.95727
  Sterimol/B4: 7.21019  Sterimol/L: 21.4279 
 
 Surface and Volume Properties
  Accessible surface: 701.391  Positive charged surface: 448.203  Negative charged surface: 253.188  Volume: 386.5
  Hydrophobic surface: 599.794  Hydrophilic surface: 101.597
 
 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


MMs01036037
CHEMDIV-ZINC06808511