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IFLAB-ZINC01314545

 MMsINC code: MMs01984222
Type: Ionized
Formula: C14H12NO3S2-
SMILES:   S1\C(=C/c2ccccc2C)\C(=O)N(C(C(=O)[O-])C)C1=S
InChI:   InChI=1/C14H13NO3S2/c1-8-5-3-4-6-10(8)7-11-12(16)15(14(19)20-11)9(2)13(17)18/h3-7,9H,1-2H3,(H,17,18)/p-1/b11-7-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=46.3968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -5.29537  SlogP: 1.33462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765565  Sterimol/B1: 2.22047  Sterimol/B2: 3.56418  Sterimol/B3: 5.43228
  Sterimol/B4: 6.50297  Sterimol/L: 14.9648 
 
 Surface and Volume Properties
  Accessible surface: 508.653  Positive charged surface: 227.314  Negative charged surface: 281.339  Volume: 269.875
  Hydrophobic surface: 295.151  Hydrophilic surface: 213.502
 
 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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MMs01984221
IFLAB-ZINC01314545