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IFLAB-ZINC04357007

 MMsINC code: MMs02046672
Type: Ionized
Formula: C15H8NO4S3-
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(c2cc(O)c(cc2)C(=O)[O-])C1=S
InChI:   InChI=1/C15H9NO4S3/c17-11-6-8(3-4-10(11)14(19)20)16-13(18)12(23-15(16)21)7-9-2-1-5-22-9/h1-7,17H,(H,19,20)/p-1/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.43 g/mol  logS: -5.73638  SlogP: 2.223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033296  Sterimol/B1: 2.81436  Sterimol/B2: 3.31161  Sterimol/B3: 3.42214
  Sterimol/B4: 8.07341  Sterimol/L: 15.8329 
 
 Surface and Volume Properties
  Accessible surface: 536.654  Positive charged surface: 177.241  Negative charged surface: 359.413  Volume: 289.5
  Hydrophobic surface: 292.429  Hydrophilic surface: 244.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02046671
IFLAB-ZINC04357007