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IBS-ZINC02370329

 MMsINC code: MMs01845706
Type: Neutral
Formula: C14H13NO4S3
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N(C2CCS(=O)(=O)C2)C1=S
InChI:   InChI=1/C14H13NO4S3/c16-11-3-1-9(2-4-11)7-12-13(17)15(14(20)21-12)10-5-6-22(18,19)8-10/h1-4,7,10,16H,5-6,8H2/b12-7+/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.459 g/mol  logS: -4.33778  SlogP: 1.7805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808674  Sterimol/B1: 2.45817  Sterimol/B2: 4.14087  Sterimol/B3: 4.69211
  Sterimol/B4: 5.67072  Sterimol/L: 14.8931 
 
 Surface and Volume Properties
  Accessible surface: 534.743  Positive charged surface: 242.958  Negative charged surface: 291.785  Volume: 289
  Hydrophobic surface: 293.408  Hydrophilic surface: 241.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.