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PUBCHEM-ZINC03726167

 MMsINC code: MMs03058318
Type: Neutral
Formula: C21H24N2S
SMILES:   s1c2c(cc1C(N1CCNCC1)c1ccc(cc1)CC)cccc2
InChI:   InChI=1/C21H24N2S/c1-2-16-7-9-17(10-8-16)21(23-13-11-22-12-14-23)20-15-18-5-3-4-6-19(18)24-20/h3-10,15,21-22H,2,11-14H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.503 g/mol  logS: -5.5825  SlogP: 4.55377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15388  Sterimol/B1: 2.4011  Sterimol/B2: 3.51805  Sterimol/B3: 4.71454
  Sterimol/B4: 10.1844  Sterimol/L: 14.1936 
 
 Surface and Volume Properties
  Accessible surface: 606.984  Positive charged surface: 410.295  Negative charged surface: 191.177  Volume: 347.25
  Hydrophobic surface: 551.872  Hydrophilic surface: 55.112
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03058319
PUBCHEM-ZINC03726167