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PUBCHEM-ZINC03638993

 MMsINC code: MMs03030618
Type: Neutral
Formula: C12H22N3O3PS2
SMILES:   S(=O)(=O)(N(C)C)c1ccc(OP(=S)(NCC)NCC)cc1
InChI:   InChI=1/C12H22N3O3PS2/c1-5-13-19(20,14-6-2)18-11-7-9-12(10-8-11)21(16,17)15(3)4/h7-10H,5-6H2,1-4H3,(H2,13,14,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.86286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.432 g/mol  logS: -2.27474  SlogP: 1.7592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107208  Sterimol/B1: 2.56888  Sterimol/B2: 2.96877  Sterimol/B3: 5.72042
  Sterimol/B4: 6.50486  Sterimol/L: 15.6379 
 
 Surface and Volume Properties
  Accessible surface: 560.593  Positive charged surface: 359.523  Negative charged surface: 201.07  Volume: 314
  Hydrophobic surface: 385.926  Hydrophilic surface: 174.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.