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FDA-ZINC01530695

 MMsINC code: MMs01725520
Type: Tautomer
Formula: C21H26N2S2
SMILES:   S1c2c(N(c3c1cccc3)CCC1N(CCCC1)C)cc(SC)cc2
InChI:   InChI=1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.585 g/mol  logS: -5.61541  SlogP: 5.8856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818133  Sterimol/B1: 2.32371  Sterimol/B2: 4.54954  Sterimol/B3: 5.24387
  Sterimol/B4: 9.92434  Sterimol/L: 14.5675 
 
 Surface and Volume Properties
  Accessible surface: 616.533  Positive charged surface: 397.735  Negative charged surface: 218.798  Volume: 365.5
  Hydrophobic surface: 532.958  Hydrophilic surface: 83.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01725519
FDA-ZINC01530695