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FDA-ZINC00538447

 MMsINC code: MMs01725180
Type: Neutral
Formula: C23H28ClN3O2S
SMILES:   Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN1CCN(CC1)CCOC(=O)C
InChI:   InChI=1/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.015 g/mol  logS: -5.03641  SlogP: 4.5135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519622  Sterimol/B1: 2.41832  Sterimol/B2: 4.93597  Sterimol/B3: 4.95069
  Sterimol/B4: 7.65532  Sterimol/L: 19.4243 
 
 Surface and Volume Properties
  Accessible surface: 737.913  Positive charged surface: 465.377  Negative charged surface: 272.536  Volume: 422
  Hydrophobic surface: 645.367  Hydrophilic surface: 92.546
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01725181
FDA-ZINC00538447