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PUBCHEM-ZINC03638982

 MMsINC code: MMs03030612
Type: Neutral
Formula: C18H25N2O7PS3
SMILES:   S(=O)(=O)(N(C)C)c1ccc(OP(=S)(Oc2ccc(S(=O)(=O)N(C)C)cc2)OCC)c
c1
InChI:   InChI=1/C18H25N2O7PS3/c1-6-25-28(29,26-15-7-11-17(12-8-15)30(21,22)19(2)3)27-16-9-13-18(14-10-16)31(23,24)20(4)5/h7-14H,6H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.577 g/mol  logS: -4.67771  SlogP: 2.906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300314  Sterimol/B1: 1.969  Sterimol/B2: 3.47104  Sterimol/B3: 4.15927
  Sterimol/B4: 8.14305  Sterimol/L: 21.3118 
 
 Surface and Volume Properties
  Accessible surface: 734.52  Positive charged surface: 468.666  Negative charged surface: 265.854  Volume: 425.25
  Hydrophobic surface: 537.313  Hydrophilic surface: 197.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.