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PUBCHEM-ZINC05384589

 MMsINC code: MMs03254220
Type: Ionized
Formula: C13H12NO3S3-
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(C(C(C)C)C(=O)[O-])C1=S
InChI:   InChI=1/C13H13NO3S3/c1-7(2)10(12(16)17)14-11(15)9(20-13(14)18)6-8-4-3-5-19-8/h3-7,10H,1-2H3,(H,16,17)/p-1/b9-6+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=38.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.441 g/mol  logS: -5.03166  SlogP: 1.7238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121445  Sterimol/B1: 2.16056  Sterimol/B2: 3.19296  Sterimol/B3: 6.0242
  Sterimol/B4: 6.41128  Sterimol/L: 13.7196 
 
 Surface and Volume Properties
  Accessible surface: 504.808  Positive charged surface: 190.531  Negative charged surface: 314.277  Volume: 277.375
  Hydrophobic surface: 289.26  Hydrophilic surface: 215.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03254219
PUBCHEM-ZINC05384589