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PUBCHEM-ZINC05820113

 MMsINC code: MMs03399138
Type: Neutral
Formula: C14H22N2O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)CCCCC
InChI:   InChI=1/C14H22N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h9-10,12H,4-7H2,1-3H3,(H,15,17)(H,19,20)/t9-,10+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.406 g/mol  logS: -3.40503  SlogP: 1.1984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628724  Sterimol/B1: 3.36348  Sterimol/B2: 3.85918  Sterimol/B3: 4.14446
  Sterimol/B4: 5.28058  Sterimol/L: 17.0397 
 
 Surface and Volume Properties
  Accessible surface: 559.901  Positive charged surface: 330.329  Negative charged surface: 195.066  Volume: 293
  Hydrophobic surface: 313.044  Hydrophilic surface: 246.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03399139
PUBCHEM-ZINC05820113