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CHEMSTAR-ZINC01214917

 MMsINC code: MMs01077923
Type: Ionized
Formula: C16H10NO3S2-
SMILES:   S1\C(=C\c2cc3c(cc2)cccc3)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C16H11NO3S2/c18-14(19)9-17-15(20)13(22-16(17)21)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2,(H,18,19)/p-1/b13-8+

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Potential Energy
Epot(MMFF94)=51.7064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -6.37212  SlogP: 1.7909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929558  Sterimol/B1: 3.12363  Sterimol/B2: 3.71305  Sterimol/B3: 3.94023
  Sterimol/B4: 5.7538  Sterimol/L: 15.6451 
 
 Surface and Volume Properties
  Accessible surface: 537.029  Positive charged surface: 221.011  Negative charged surface: 305.902  Volume: 282.5
  Hydrophobic surface: 318.448  Hydrophilic surface: 218.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01077922
CHEMSTAR-ZINC01214917