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NCID-ZINC01761405

 MMsINC code: MMs02367484
Type: Neutral
Formula: C13H20N2O4S
SMILES:   S1CC(N(C=O)C1(C)C)C(=O)N1CCCC1C(OC)=O
InChI:   InChI=1/C13H20N2O4S/c1-13(2)15(8-16)10(7-20-13)11(17)14-6-4-5-9(14)12(18)19-3/h8-10H,4-7H2,1-3H3/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.379 g/mol  logS: -2.43163  SlogP: 0.4603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105445  Sterimol/B1: 2.13321  Sterimol/B2: 4.82847  Sterimol/B3: 4.97222
  Sterimol/B4: 5.06336  Sterimol/L: 13.654 
 
 Surface and Volume Properties
  Accessible surface: 506.442  Positive charged surface: 374.098  Negative charged surface: 132.344  Volume: 274
  Hydrophobic surface: 367.413  Hydrophilic surface: 139.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.