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NCID-ZINC04707692

 MMsINC code: MMs02395622
Type: Neutral
Formula: C13H21N5O5S
SMILES:   S(C(n1c2ncnc(N)c2nc1)C(O)C(O)C(O)C(O)CO)CC
InChI:   InChI=1/C13H21N5O5S/c1-2-24-13(10(23)9(22)8(21)6(20)3-19)18-5-17-7-11(14)15-4-16-12(7)18/h4-6,8-10,13,19-23H,2-3H2,1H3,(H2,14,15,16)/t6-,8-,9-,10+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.407 g/mol  logS: -1.58521  SlogP: -1.8084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984722  Sterimol/B1: 1.97431  Sterimol/B2: 3.53682  Sterimol/B3: 3.97404
  Sterimol/B4: 9.52549  Sterimol/L: 16.5744 
 
 Surface and Volume Properties
  Accessible surface: 581.334  Positive charged surface: 423.508  Negative charged surface: 157.826  Volume: 311.625
  Hydrophobic surface: 221.169  Hydrophilic surface: 360.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.