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NCID-ZINC04783561

 MMsINC code: MMs02405993
Type: Neutral
Formula: C11H15N5O4S
SMILES:   S(C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C11H15N5O4S/c1-21-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)20-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6+,7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.338 g/mol  logS: -2.58582  SlogP: -1.1626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059485  Sterimol/B1: 2.83937  Sterimol/B2: 2.90241  Sterimol/B3: 3.80734
  Sterimol/B4: 6.24979  Sterimol/L: 14.8275 
 
 Surface and Volume Properties
  Accessible surface: 508.432  Positive charged surface: 359.426  Negative charged surface: 149.006  Volume: 260.25
  Hydrophobic surface: 202.791  Hydrophilic surface: 305.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.