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PUBCHEM-ZINC03714240

 MMsINC code: MMs03054837
Type: Neutral
Formula: C17H22N2S2
SMILES:   s1cc(cc1)C(N1CCCNCC1)c1ccc(SC)cc1
InChI:   InChI=1/C17H22N2S2/c1-20-16-5-3-14(4-6-16)17(15-7-12-21-13-15)19-10-2-8-18-9-11-19/h3-7,12-13,17-18H,2,8-11H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.509 g/mol  logS: -3.81693  SlogP: 3.9502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187611  Sterimol/B1: 3.47198  Sterimol/B2: 3.63125  Sterimol/B3: 4.95063
  Sterimol/B4: 8.17655  Sterimol/L: 13.8716 
 
 Surface and Volume Properties
  Accessible surface: 538.764  Positive charged surface: 326.158  Negative charged surface: 212.606  Volume: 312.625
  Hydrophobic surface: 474.153  Hydrophilic surface: 64.611
 
 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


MMs03054838
PUBCHEM-ZINC03714240