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CHEMDIV-ZINC00227479

 MMsINC code: MMs00844694
Type: Ionized
Formula: C15H14NO3S-
SMILES:   s1c(C)c(C)c(C(=O)[O-])c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C15H15NO3S/c1-8-5-4-6-11(7-8)13(17)16-14-12(15(18)19)9(2)10(3)20-14/h4-7H,1-3H3,(H,16,17)(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -4.49751  SlogP: 2.28916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182037  Sterimol/B1: 2.5683  Sterimol/B2: 3.18732  Sterimol/B3: 3.35425
  Sterimol/B4: 6.10059  Sterimol/L: 15.6737 
 
 Surface and Volume Properties
  Accessible surface: 504.758  Positive charged surface: 268.135  Negative charged surface: 236.623  Volume: 267.5
  Hydrophobic surface: 400.107  Hydrophilic surface: 104.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00844693
CHEMDIV-ZINC00227479