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ENAMINE-ZINC03247531

 MMsINC code: MMs01328737
Type: Ionized
Formula: C16H10NO4S-
SMILES:   S(C)c1cc(N2C(=O)c3c(ccc(c3)C(=O)[O-])C2=O)ccc1
InChI:   InChI=1/C16H11NO4S/c1-22-11-4-2-3-10(8-11)17-14(18)12-6-5-9(16(20)21)7-13(12)15(17)19/h2-8H,1H3,(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=59.4328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.325 g/mol  logS: -5.00984  SlogP: 1.5726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00291909  Sterimol/B1: 2.38022  Sterimol/B2: 2.38275  Sterimol/B3: 3.32153
  Sterimol/B4: 5.60541  Sterimol/L: 17.4823 
 
 Surface and Volume Properties
  Accessible surface: 510.838  Positive charged surface: 226.486  Negative charged surface: 284.352  Volume: 271.625
  Hydrophobic surface: 307.856  Hydrophilic surface: 202.982
 
 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:


MMs01328736
ENAMINE-ZINC03247531