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PUBCHEM-ZINC03727331

 MMsINC code: MMs03059138
Type: Neutral
Formula: C25H24N2S
SMILES:   s1cc(c2c1cccc2)C(N1CCNCC1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H24N2S/c1-2-6-19(7-3-1)20-10-12-21(13-11-20)25(27-16-14-26-15-17-27)23-18-28-24-9-5-4-8-22(23)24/h1-13,18,25-26H,14-17H2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.547 g/mol  logS: -6.86682  SlogP: 5.6584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125263  Sterimol/B1: 3.90406  Sterimol/B2: 4.55927  Sterimol/B3: 6.235
  Sterimol/B4: 7.49317  Sterimol/L: 16.0458 
 
 Surface and Volume Properties
  Accessible surface: 642.722  Positive charged surface: 373.547  Negative charged surface: 255.542  Volume: 387.75
  Hydrophobic surface: 610.356  Hydrophilic surface: 32.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs03059139
PUBCHEM-ZINC03727331