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ENAMINE-ZINC03520800

 MMsINC code: MMs01488694
Type: Neutral
Formula: C10H12N2O4S
SMILES:   s1ccc(C)c1C(OC(C(=O)NC(=O)N)C)=O
InChI:   InChI=1/C10H12N2O4S/c1-5-3-4-17-7(5)9(14)16-6(2)8(13)12-10(11)15/h3-4,6H,1-2H3,(H3,11,12,13,15)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.282 g/mol  logS: -2.56805  SlogP: 0.79672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532863  Sterimol/B1: 2.14975  Sterimol/B2: 2.17392  Sterimol/B3: 4.59825
  Sterimol/B4: 5.77202  Sterimol/L: 15.1272 
 
 Surface and Volume Properties
  Accessible surface: 473.002  Positive charged surface: 256.891  Negative charged surface: 216.111  Volume: 223.5
  Hydrophobic surface: 268.526  Hydrophilic surface: 204.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.