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PUBCHEM-ZINC05231904

 MMsINC code: MMs03226409
Type: Neutral
Formula: C11H12N2O3S
SMILES:   s1cccc1C1NC(C)=C(NC1=O)C(OC)=O
InChI:   InChI=1/C11H12N2O3S/c1-6-8(11(15)16-2)13-10(14)9(12-6)7-4-3-5-17-7/h3-5,9,12H,1-2H3,(H,13,14)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.294 g/mol  logS: -2.30591  SlogP: 1.0086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233775  Sterimol/B1: 2.11498  Sterimol/B2: 2.86674  Sterimol/B3: 5.70173
  Sterimol/B4: 6.3309  Sterimol/L: 12.1939 
 
 Surface and Volume Properties
  Accessible surface: 444.021  Positive charged surface: 267.029  Negative charged surface: 176.992  Volume: 222.75
  Hydrophobic surface: 318.378  Hydrophilic surface: 125.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.