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NCID-ZINC04962945

 MMsINC code: MMs02419558
Type: Neutral
Formula: C11H15N5O3S
SMILES:   S(C)c1ncnc2n(cnc12)C1OC(CO)C(O)C1N
InChI:   InChI=1/C11H15N5O3S/c1-20-10-7-9(13-3-14-10)16(4-15-7)11-6(12)8(18)5(2-17)19-11/h3-6,8,11,17-18H,2,12H2,1H3/t5-,6+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.339 g/mol  logS: -2.1571  SlogP: -0.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512546  Sterimol/B1: 2.99731  Sterimol/B2: 3.46557  Sterimol/B3: 3.69576
  Sterimol/B4: 5.53514  Sterimol/L: 14.7876 
 
 Surface and Volume Properties
  Accessible surface: 498.406  Positive charged surface: 354.088  Negative charged surface: 144.318  Volume: 252.375
  Hydrophobic surface: 226.475  Hydrophilic surface: 271.931
 
 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.