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NCID-ZINC01599746

 MMsINC code: MMs02252989
Type: Neutral
Formula: C13H17N5O4S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(C2OC(OC12)(C)C)CO)N
InChI:   InChI=1/C13H17N5O4S/c1-13(2)21-7-5(3-19)20-11(8(7)22-13)18-4-15-6-9(18)16-12(14)17-10(6)23/h4-5,7-8,11,19H,3H2,1-2H3,(H3,14,16,17,23)/t5-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.376 g/mol  logS: -3.46852  SlogP: -0.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1983  Sterimol/B1: 2.10384  Sterimol/B2: 3.66313  Sterimol/B3: 5.7796
  Sterimol/B4: 7.91185  Sterimol/L: 13.2236 
 
 Surface and Volume Properties
  Accessible surface: 544.736  Positive charged surface: 360.508  Negative charged surface: 184.228  Volume: 288.25
  Hydrophobic surface: 229.727  Hydrophilic surface: 315.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.