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CHEMBRIDGE-ZINC04784453

 MMsINC code: MMs00786671
Type: Ionized
Formula: C13H10NO4S2-
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N(C(C(=O)[O-])C)C1=S
InChI:   InChI=1/C13H11NO4S2/c1-7(12(17)18)14-11(16)10(20-13(14)19)6-8-3-2-4-9(15)5-8/h2-7,15H,1H3,(H,17,18)/p-1/b10-6+/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=40.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.358 g/mol  logS: -4.4595  SlogP: 0.7318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116028  Sterimol/B1: 2.19686  Sterimol/B2: 4.14347  Sterimol/B3: 4.85704
  Sterimol/B4: 5.22612  Sterimol/L: 13.745 
 
 Surface and Volume Properties
  Accessible surface: 501.051  Positive charged surface: 213.501  Negative charged surface: 287.55  Volume: 259.5
  Hydrophobic surface: 235.561  Hydrophilic surface: 265.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00786670
CHEMBRIDGE-ZINC04784453