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ASINEX-ZINC00330649

 MMsINC code: MMs00119516
Type: Ionized
Formula: C12H14NO4S-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)C
InChI:   InChI=1/C12H15NO4S/c1-6(14)13-10-9(11(15)16)7-4-12(2,3)17-5-8(7)18-10/h4-5H2,1-3H3,(H,13,14)(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.313 g/mol  logS: -2.8966  SlogP: 1.18767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610659  Sterimol/B1: 3.28731  Sterimol/B2: 3.34943  Sterimol/B3: 4.09559
  Sterimol/B4: 5.02437  Sterimol/L: 14.4278 
 
 Surface and Volume Properties
  Accessible surface: 456.602  Positive charged surface: 271.286  Negative charged surface: 185.316  Volume: 236.875
  Hydrophobic surface: 281.644  Hydrophilic surface: 174.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00119515
ASINEX-ZINC00330649