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PUBCHEM-ZINC03714068

 MMsINC code: MMs03054781
Type: Neutral
Formula: C17H22N2S2
SMILES:   s1cccc1C(N1CCCNCC1)c1ccc(SC)cc1
InChI:   InChI=1/C17H22N2S2/c1-20-15-7-5-14(6-8-15)17(16-4-2-13-21-16)19-11-3-9-18-10-12-19/h2,4-8,13,17-18H,3,9-12H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.509 g/mol  logS: -3.96985  SlogP: 3.9502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199337  Sterimol/B1: 2.81919  Sterimol/B2: 4.12398  Sterimol/B3: 5.31005
  Sterimol/B4: 7.80737  Sterimol/L: 13.9125 
 
 Surface and Volume Properties
  Accessible surface: 538.731  Positive charged surface: 341.401  Negative charged surface: 197.329  Volume: 314.125
  Hydrophobic surface: 474.394  Hydrophilic surface: 64.337
 
 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


MMs03054782
PUBCHEM-ZINC03714068