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PUBCHEM-ZINC03638765

 MMsINC code: MMs03030551
Type: Ionized
Formula: C10H15NO4PS3-
SMILES:   S(=O)([O-])(=[NH])c1ccc(SP(=S)(OCC)OCC)cc1
InChI:   InChI=1/C10H15NO4PS3/c1-3-14-16(17,15-4-2)18-9-5-7-10(8-6-9)19(11,12)13/h5-8H,3-4H2,1-2H3,(H-,11,12,13)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.16196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.405 g/mol  logS: -4.69774  SlogP: 3.0478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145091  Sterimol/B1: 2.35356  Sterimol/B2: 2.92234  Sterimol/B3: 5.24599
  Sterimol/B4: 8.71758  Sterimol/L: 13.5533 
 
 Surface and Volume Properties
  Accessible surface: 522.239  Positive charged surface: 235.502  Negative charged surface: 286.737  Volume: 280.5
  Hydrophobic surface: 268.792  Hydrophilic surface: 253.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03030550
PUBCHEM-ZINC03638765