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PUBCHEM-ZINC06485367

 MMsINC code: MMs03761510
Type: Neutral
Formula: C12H19NOS2
SMILES:   S(CC(NCc1ccccc1)CO)CSC
InChI:   InChI=1/C12H19NOS2/c1-15-10-16-9-12(8-14)13-7-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.422 g/mol  logS: -2.6121  SlogP: 2.4572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117734  Sterimol/B1: 2.06022  Sterimol/B2: 2.50774  Sterimol/B3: 4.3387
  Sterimol/B4: 8.47575  Sterimol/L: 12.9448 
 
 Surface and Volume Properties
  Accessible surface: 511.087  Positive charged surface: 327.205  Negative charged surface: 183.882  Volume: 256.5
  Hydrophobic surface: 383.9  Hydrophilic surface: 127.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03761511
PUBCHEM-ZINC06485367