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PUBCHEM-ZINC05285230

 MMsINC code: MMs03232995
Type: Neutral
Formula: C14H15N5O4S
SMILES:   S(CC1OC(n2c3NC=NC(=O)c3nc2)C2OC(OC12)(C)C)C#N
InChI:   InChI=1/C14H15N5O4S/c1-14(2)22-9-7(3-24-4-15)21-13(10(9)23-14)19-6-18-8-11(19)16-5-17-12(8)20/h5-7,9-10,13H,3H2,1-2H3,(H,16,17,20)/t7-,9-,10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.371 g/mol  logS: -3.79206  SlogP: 1.20438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206841  Sterimol/B1: 2.17488  Sterimol/B2: 3.07031  Sterimol/B3: 5.43017
  Sterimol/B4: 7.62683  Sterimol/L: 15.5942 
 
 Surface and Volume Properties
  Accessible surface: 549.098  Positive charged surface: 328.77  Negative charged surface: 220.328  Volume: 295.75
  Hydrophobic surface: 227.011  Hydrophilic surface: 322.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.