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PUBCHEM-ZINC03638980

 MMsINC code: MMs03030611
Type: Neutral
Formula: C10H18N3O3PS2
SMILES:   S(=O)(=O)(N(C)C)c1ccc(OP(=S)(NC)NC)cc1
InChI:   InChI=1/C10H18N3O3PS2/c1-11-17(18,12-2)16-9-5-7-10(8-6-9)19(14,15)13(3)4/h5-8H,1-4H3,(H2,11,12,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.97298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.378 g/mol  logS: -1.62032  SlogP: 0.979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103587  Sterimol/B1: 2.16666  Sterimol/B2: 2.39487  Sterimol/B3: 5.77468
  Sterimol/B4: 6.13264  Sterimol/L: 14.603 
 
 Surface and Volume Properties
  Accessible surface: 520.511  Positive charged surface: 354.699  Negative charged surface: 165.812  Volume: 277.375
  Hydrophobic surface: 375.294  Hydrophilic surface: 145.217
 
 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.