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PUBCHEM-ZINC06521361

 MMsINC code: MMs03779756
Type: Neutral
Formula: C10H15N2O6PS2
SMILES:   SP(S)(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)=O
InChI:   InChI=1/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.95954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.344 g/mol  logS: -2.46249  SlogP: -0.168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106638  Sterimol/B1: 2.5578  Sterimol/B2: 4.19086  Sterimol/B3: 5.09351
  Sterimol/B4: 6.47393  Sterimol/L: 16.0829 
 
 Surface and Volume Properties
  Accessible surface: 558.945  Positive charged surface: 293.637  Negative charged surface: 265.308  Volume: 276.625
  Hydrophobic surface: 255.653  Hydrophilic surface: 303.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.