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ENAMINE-ZINC00099024

 MMsINC code: MMs01224009
Type: Neutral
Formula: C17H16NO3S-
SMILES:   s1c2CC(CCc2c(C(=O)[O-])c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C17H17NO3S/c1-10-7-8-12-13(9-10)22-16(14(12)17(20)21)18-15(19)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19)(H,20,21)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -5.15376  SlogP: 2.48864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196556  Sterimol/B1: 2.7196  Sterimol/B2: 2.87984  Sterimol/B3: 3.2453
  Sterimol/B4: 6.29383  Sterimol/L: 17.435 
 
 Surface and Volume Properties
  Accessible surface: 535.063  Positive charged surface: 313.065  Negative charged surface: 221.998  Volume: 290.375
  Hydrophobic surface: 409.52  Hydrophilic surface: 125.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01224010
ENAMINE-ZINC00099024