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PUBCHEM-ZINC05141422

 MMsINC code: MMs03213064
Type: Neutral
Formula: C11H14FN5O3S
SMILES:   S(C(F)C1OC(n2c3ncnc(N)c3nc2)C(O)C1O)C
InChI:   InChI=1/C11H14FN5O3S/c1-21-8(12)7-5(18)6(19)11(20-7)17-3-16-4-9(13)14-2-15-10(4)17/h2-3,5-8,11,18-19H,1H3,(H2,13,14,15)/t5-,6+,7-,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.329 g/mol  logS: -2.36152  SlogP: 0.2017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602454  Sterimol/B1: 2.28615  Sterimol/B2: 2.83979  Sterimol/B3: 3.3482
  Sterimol/B4: 7.57113  Sterimol/L: 14.2111 
 
 Surface and Volume Properties
  Accessible surface: 504.272  Positive charged surface: 350.968  Negative charged surface: 153.304  Volume: 258.125
  Hydrophobic surface: 205.827  Hydrophilic surface: 298.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03213065
PUBCHEM-ZINC05141422