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PUBCHEM-ZINC01644804

 MMsINC code: MMs02817542
Type: Neutral
Formula: C10H18N3O4PS
SMILES:   S(C)c1nc(N)c(cn1)C(P(OCC)(OCC)=O)O
InChI:   InChI=1/C10H18N3O4PS/c1-4-16-18(15,17-5-2)9(14)7-6-12-10(19-3)13-8(7)11/h6,9,14H,4-5H2,1-3H3,(H2,11,12,13)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.311 g/mol  logS: -2.27003  SlogP: 1.063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115505  Sterimol/B1: 2.987  Sterimol/B2: 4.21659  Sterimol/B3: 4.52257
  Sterimol/B4: 6.42517  Sterimol/L: 15.2521 
 
 Surface and Volume Properties
  Accessible surface: 544.956  Positive charged surface: 357.058  Negative charged surface: 187.898  Volume: 267.625
  Hydrophobic surface: 289.185  Hydrophilic surface: 255.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.