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SIAL-ZINC04514046

 MMsINC code: MMs03916271
Type: Neutral
Formula: C13H18N6O5S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)CC(N)C(O)=O
InChI:   InChI=1/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)/t5-,6-,8+,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.39 g/mol  logS: -1.8443  SlogP: -1.7317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462513  Sterimol/B1: 2.35914  Sterimol/B2: 4.51644  Sterimol/B3: 5.01579
  Sterimol/B4: 5.4626  Sterimol/L: 17.7124 
 
 Surface and Volume Properties
  Accessible surface: 589.977  Positive charged surface: 437.515  Negative charged surface: 152.462  Volume: 308.25
  Hydrophobic surface: 181.219  Hydrophilic surface: 408.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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: 1
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Ions/Tautomers related molecules: no related molecules available.