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PUBCHEM-ZINC03869303

 MMsINC code: MMs03078435
Type: Neutral
Formula: C12H23N2O9PS
SMILES:   SCC(NC(=O)CCNC(=O)C(O)C(COP(O)(O)=O)(C)C)C(O)=O
InChI:   InChI=1/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.127101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.361 g/mol  logS: -0.78971  SlogP: -2.5819  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0723728  Sterimol/B1: 2.19415  Sterimol/B2: 3.65434  Sterimol/B3: 5.64216
  Sterimol/B4: 6.84793  Sterimol/L: 16.8692 
 
 Surface and Volume Properties
  Accessible surface: 631.167  Positive charged surface: 379.799  Negative charged surface: 251.368  Volume: 328.75
  Hydrophobic surface: 230.413  Hydrophilic surface: 400.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03078436
PUBCHEM-ZINC03869303