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NANOSIN-ZINC01512794

 MMsINC code: MMs02197512
Type: Neutral
Formula: C12H12N2O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)CC)C(OC)=O
InChI:   InChI=1/C12H12N2O3S/c1-3-10(15)14-12-13-8-5-4-7(11(16)17-2)6-9(8)18-12/h4-6H,3H2,1-2H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -3.46468  SlogP: 2.4314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0078325  Sterimol/B1: 2.37497  Sterimol/B2: 2.37545  Sterimol/B3: 2.70449
  Sterimol/B4: 5.54334  Sterimol/L: 17.3653 
 
 Surface and Volume Properties
  Accessible surface: 491.985  Positive charged surface: 316.358  Negative charged surface: 175.628  Volume: 238
  Hydrophobic surface: 353.6  Hydrophilic surface: 138.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.