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ASINEX-ZINC00235369

 MMsINC code: MMs00095547
Type: Ionized
Formula: C12H10NO3S2-
SMILES:   s1c(C)c(C)c(C(=O)[O-])c1NC(=O)c1sccc1
InChI:   InChI=1/C12H11NO3S2/c1-6-7(2)18-11(9(6)12(15)16)13-10(14)8-4-3-5-17-8/h3-5H,1-2H3,(H,13,14)(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.348 g/mol  logS: -3.83026  SlogP: 2.04224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00841359  Sterimol/B1: 2.37677  Sterimol/B2: 2.37763  Sterimol/B3: 3.72839
  Sterimol/B4: 5.71308  Sterimol/L: 14.4799 
 
 Surface and Volume Properties
  Accessible surface: 464.009  Positive charged surface: 208.629  Negative charged surface: 255.38  Volume: 237
  Hydrophobic surface: 354.62  Hydrophilic surface: 109.389
 
 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:


MMs00095546
ASINEX-ZINC00235369