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FDA-ZINC03831012

 MMsINC code: MMs01726915
Type: Neutral
Formula: C20H24N2OS
SMILES:   S1c2c(C(=O)c3c1cccc3)c(NCCN(CC)CC)ccc2C
InChI:   InChI=1/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.491 g/mol  logS: -4.57098  SlogP: 4.44432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362346  Sterimol/B1: 2.36318  Sterimol/B2: 3.7487  Sterimol/B3: 4.75305
  Sterimol/B4: 8.27193  Sterimol/L: 16.5111 
 
 Surface and Volume Properties
  Accessible surface: 615.467  Positive charged surface: 399.903  Negative charged surface: 215.564  Volume: 342.875
  Hydrophobic surface: 511.957  Hydrophilic surface: 103.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01726916
FDA-ZINC03831012