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NCID-ZINC01647380

 MMsINC code: MMs02287886
Type: Neutral
Formula: C15H21N5O5S
SMILES:   S(C(C(n1c2ncnc(N)c2nc1)C(OCC)=O)C(OCC)=O)CCO
InChI:   InChI=1/C15H21N5O5S/c1-3-24-14(22)10(11(26-6-5-21)15(23)25-4-2)20-8-19-9-12(16)17-7-18-13(9)20/h7-8,10-11,21H,3-6H2,1-2H3,(H2,16,17,18)/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.429 g/mol  logS: -3.65819  SlogP: 0.2654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288797  Sterimol/B1: 2.32531  Sterimol/B2: 3.4751  Sterimol/B3: 6.60011
  Sterimol/B4: 9.45477  Sterimol/L: 14.912 
 
 Surface and Volume Properties
  Accessible surface: 649.986  Positive charged surface: 497.269  Negative charged surface: 152.716  Volume: 338.875
  Hydrophobic surface: 349.884  Hydrophilic surface: 300.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.