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NCID-ZINC01604828

 MMsINC code: MMs02257200
Type: Neutral
Formula: C10H20N2O4S2
SMILES:   S(SCC(N)C(OCC)=O)CC(N)C(OCC)=O
InChI:   InChI=1/C10H20N2O4S2/c1-3-15-9(13)7(11)5-17-18-6-8(12)10(14)16-4-2/h7-8H,3-6,11-12H2,1-2H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.412 g/mol  logS: -2.5397  SlogP: 0.1486  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119933  Sterimol/B1: 2.27497  Sterimol/B2: 2.44872  Sterimol/B3: 5.2584
  Sterimol/B4: 7.40759  Sterimol/L: 14.3606 
 
 Surface and Volume Properties
  Accessible surface: 567.359  Positive charged surface: 380.05  Negative charged surface: 187.308  Volume: 271.625
  Hydrophobic surface: 288.656  Hydrophilic surface: 278.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.