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AURORAFEINCHEMIE-ZINC06599712

 MMsINC code: MMs00477111
Type: Neutral
Formula: C17H24N2O5S
SMILES:   S(=O)(=O)(C)c1ccc(NC(=O)C2N(CCC2)C(OC(C)(C)C)=O)cc1
InChI:   InChI=1/C17H24N2O5S/c1-17(2,3)24-16(21)19-11-5-6-14(19)15(20)18-12-7-9-13(10-8-12)25(4,22)23/h7-10,14H,5-6,11H2,1-4H3,(H,18,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=82.4269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.454 g/mol  logS: -3.40507  SlogP: 2.4281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808661  Sterimol/B1: 2.48313  Sterimol/B2: 3.12864  Sterimol/B3: 4.63006
  Sterimol/B4: 8.56812  Sterimol/L: 17.7259 
 
 Surface and Volume Properties
  Accessible surface: 630.573  Positive charged surface: 399.185  Negative charged surface: 231.388  Volume: 338.25
  Hydrophobic surface: 474.398  Hydrophilic surface: 156.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.