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CHEMBRIDGE-ZINC02988292

 MMsINC code: MMs00746554
Type: Neutral
Formula: C17H17NO3S2
SMILES:   S1\C(=C\c2cc(ccc2)C(O)=O)\C(=O)N(C2CCCCC2)C1=S
InChI:   InChI=1/C17H17NO3S2/c19-15-14(10-11-5-4-6-12(9-11)16(20)21)23-17(22)18(15)13-7-2-1-3-8-13/h4-6,9-10,13H,1-3,7-8H2,(H,20,21)/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.459 g/mol  logS: -5.67849  SlogP: 3.9187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812244  Sterimol/B1: 2.20304  Sterimol/B2: 2.49475  Sterimol/B3: 5.2493
  Sterimol/B4: 6.90655  Sterimol/L: 16.2041 
 
 Surface and Volume Properties
  Accessible surface: 556.836  Positive charged surface: 305.619  Negative charged surface: 251.217  Volume: 310.25
  Hydrophobic surface: 346.416  Hydrophilic surface: 210.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00746555
CHEMBRIDGE-ZINC02988292