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NCID-ZINC04773094

 MMsINC code: MMs02403251
Type: Neutral
Formula: C8H16N2O4S2
SMILES:   SCC(NCCNC(C(O)=O)CS)C(O)=O
InChI:   InChI=1/C8H16N2O4S2/c11-7(12)5(3-15)9-1-2-10-6(4-16)8(13)14/h5-6,9-10,15-16H,1-4H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.358 g/mol  logS: -1.09302  SlogP: -1.0684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0818828  Sterimol/B1: 2.69129  Sterimol/B2: 3.50306  Sterimol/B3: 4.14997
  Sterimol/B4: 4.5314  Sterimol/L: 13.212 
 
 Surface and Volume Properties
  Accessible surface: 492.691  Positive charged surface: 302.941  Negative charged surface: 189.751  Volume: 231.125
  Hydrophobic surface: 205.242  Hydrophilic surface: 287.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02403252
NCID-ZINC04773094