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AURORAFEINCHEMIE-ZINC01870266

 MMsINC code: MMs00449177
Type: Ionized
Formula: C13H12NO3S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C13H13NO3S/c1-13(2)9(12(16)17)14-10(15)7-5-3-4-6-8(7)11(14)18-13/h3-6,9,11H,1-2H3,(H,16,17)/p-1/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -3.47958  SlogP: 0.8804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169937  Sterimol/B1: 2.99076  Sterimol/B2: 3.99851  Sterimol/B3: 4.35912
  Sterimol/B4: 5.47004  Sterimol/L: 12.5542 
 
 Surface and Volume Properties
  Accessible surface: 433.711  Positive charged surface: 216.15  Negative charged surface: 217.56  Volume: 231.625
  Hydrophobic surface: 265.68  Hydrophilic surface: 168.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00449176
AURORAFEINCHEMIE-ZINC01870266