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PUBCHEM-ZINC04395595

 MMsINC code: MMs03118653
Type: Neutral
Formula: C18H21NOS2
SMILES:   S1Cc2c(cccc2)C(OC2CCN(CC2)C)c2ccsc12
InChI:   InChI=1/C18H21NOS2/c1-19-9-6-14(7-10-19)20-17-15-5-3-2-4-13(15)12-22-18-16(17)8-11-21-18/h2-5,8,11,14,17H,6-7,9-10,12H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.504 g/mol  logS: -4.82806  SlogP: 4.9159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255835  Sterimol/B1: 3.79357  Sterimol/B2: 4.64395  Sterimol/B3: 4.80329
  Sterimol/B4: 7.75072  Sterimol/L: 12.2402 
 
 Surface and Volume Properties
  Accessible surface: 522.98  Positive charged surface: 342.776  Negative charged surface: 180.204  Volume: 316.25
  Hydrophobic surface: 474.138  Hydrophilic surface: 48.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03118654
PUBCHEM-ZINC04395595