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NCID-ZINC01761401

 MMsINC code: MMs02367481
Type: Neutral
Formula: C13H22N2O4S2
SMILES:   S1CC(N(C=O)C1(C)C)C(=O)NC(CCSC)C(OC)=O
InChI:   InChI=1/C13H22N2O4S2/c1-13(2)15(8-16)10(7-21-13)11(17)14-9(5-6-20-4)12(18)19-3/h8-10H,5-7H2,1-4H3,(H,14,17)/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.461 g/mol  logS: -3.17889  SlogP: 0.7072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898026  Sterimol/B1: 2.57675  Sterimol/B2: 4.80448  Sterimol/B3: 5.43405
  Sterimol/B4: 7.28134  Sterimol/L: 13.7446 
 
 Surface and Volume Properties
  Accessible surface: 580.708  Positive charged surface: 387.13  Negative charged surface: 193.578  Volume: 307.75
  Hydrophobic surface: 383.23  Hydrophilic surface: 197.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.