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ENAMINE-ZINC03347752

 MMsINC code: MMs01387454
Type: Neutral
Formula: C23H21N3OS2
SMILES:   s1c(ccc1C(=O)N1CCN(CC1)Cc1ccccc1)-c1sc2c(n1)cccc2
InChI:   InChI=1/C23H21N3OS2/c27-23(26-14-12-25(13-15-26)16-17-6-2-1-3-7-17)21-11-10-20(28-21)22-24-18-8-4-5-9-19(18)29-22/h1-11H,12-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.573 g/mol  logS: -6.38589  SlogP: 5.2492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249014  Sterimol/B1: 2.9119  Sterimol/B2: 3.75158  Sterimol/B3: 4.23919
  Sterimol/B4: 7.02753  Sterimol/L: 21.6681 
 
 Surface and Volume Properties
  Accessible surface: 698.893  Positive charged surface: 404.085  Negative charged surface: 294.808  Volume: 390
  Hydrophobic surface: 628.33  Hydrophilic surface: 70.563
 
 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: 0
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Ions/Tautomers related molecules


MMs01387455
ENAMINE-ZINC03347752