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IBS-ZINC02336932

 MMsINC code: MMs01836135
Type: Neutral
Formula: C14H17NO2S3
SMILES:   S1CC(N(C(SCC)=S)C1c1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C14H17NO2S3/c1-3-19-14(18)15-11(13(16)17)8-20-12(15)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3,(H,16,17)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.493 g/mol  logS: -5.76318  SlogP: 3.62912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1582  Sterimol/B1: 2.54009  Sterimol/B2: 3.64126  Sterimol/B3: 3.99615
  Sterimol/B4: 8.57125  Sterimol/L: 13.4346 
 
 Surface and Volume Properties
  Accessible surface: 524.297  Positive charged surface: 311.489  Negative charged surface: 212.808  Volume: 291.5
  Hydrophobic surface: 343.806  Hydrophilic surface: 180.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01836136
IBS-ZINC02336932