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PUBCHEM-ZINC05964372

 MMsINC code: MMs03464752
Type: Neutral
Formula: C12H14N2O4S
SMILES:   S1(=O)(=O)NC(=O)C=C(N1COCc1ccccc1)C
InChI:   InChI=1/C12H14N2O4S/c1-10-7-12(15)13-19(16,17)14(10)9-18-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.7183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.32 g/mol  logS: -2.10268  SlogP: 1.0075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137333  Sterimol/B1: 2.30571  Sterimol/B2: 3.12133  Sterimol/B3: 4.67487
  Sterimol/B4: 6.71292  Sterimol/L: 14.7149 
 
 Surface and Volume Properties
  Accessible surface: 472.153  Positive charged surface: 252.102  Negative charged surface: 220.051  Volume: 242.875
  Hydrophobic surface: 316.922  Hydrophilic surface: 155.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.