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ENAMINE-ZINC05018793

 MMsINC code: MMs01575654
Type: Neutral
Formula: C12H14N2O4S
SMILES:   S(C(C(=O)NC(=O)N)C)c1cc2OCCOc2cc1
InChI:   InChI=1/C12H14N2O4S/c1-7(11(15)14-12(13)16)19-8-2-3-9-10(6-8)18-5-4-17-9/h2-3,6-7H,4-5H2,1H3,(H3,13,14,15,16)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.32 g/mol  logS: -3.49018  SlogP: 1.1333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701378  Sterimol/B1: 2.40318  Sterimol/B2: 2.77891  Sterimol/B3: 3.9649
  Sterimol/B4: 7.42986  Sterimol/L: 13.5253 
 
 Surface and Volume Properties
  Accessible surface: 486.336  Positive charged surface: 318.84  Negative charged surface: 167.496  Volume: 243.375
  Hydrophobic surface: 272.183  Hydrophilic surface: 214.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.