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PUBCHEM-ZINC05906565

 MMsINC code: MMs03438806
Type: Neutral
Formula: C15H24N2OS2
SMILES:   s1ccnc1SC/1CCCCCCCCCC\C\1=N\O
InChI:   InChI=1/C15H24N2OS2/c18-17-13-9-7-5-3-1-2-4-6-8-10-14(13)20-15-16-11-12-19-15/h11-12,14,18H,1-10H2/b17-13-/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.502 g/mol  logS: -5.75161  SlogP: 5.3486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20587  Sterimol/B1: 2.16902  Sterimol/B2: 4.09681  Sterimol/B3: 5.85109
  Sterimol/B4: 6.22637  Sterimol/L: 14.1944 
 
 Surface and Volume Properties
  Accessible surface: 519.659  Positive charged surface: 335.154  Negative charged surface: 184.505  Volume: 303.875
  Hydrophobic surface: 427.364  Hydrophilic surface: 92.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.