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PUBCHEM-ZINC05763644

 MMsINC code: MMs03376994
Type: Neutral
Formula: C14H20N2O5S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C1OC(CC1)C
InChI:   InChI=1/C14H20N2O5S/c1-6-4-5-7(21-6)10(17)15-8-11(18)16-9(13(19)20)14(2,3)22-12(8)16/h6-9,12H,4-5H2,1-3H3,(H,15,17)(H,19,20)/t6-,7-,8-,9+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.389 g/mol  logS: -2.67247  SlogP: 0.1856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821164  Sterimol/B1: 3.57808  Sterimol/B2: 4.21947  Sterimol/B3: 4.45981
  Sterimol/B4: 4.77168  Sterimol/L: 15.6662 
 
 Surface and Volume Properties
  Accessible surface: 543.971  Positive charged surface: 306.001  Negative charged surface: 203.29  Volume: 291.625
  Hydrophobic surface: 290.152  Hydrophilic surface: 253.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03376995
PUBCHEM-ZINC05763644