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IBS-ZINC02149994

 MMsINC code: MMs01795723
Type: Neutral
Formula: C17H18FN5O5S
SMILES:   S(Cc1ccc(F)cc1)c1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
InChI:   InChI=1/C17H18FN5O5S/c18-8-3-1-7(2-4-8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-26H,5-6H2,(H3,19,21,22,27)/t9-,11-,12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.425 g/mol  logS: -4.35168  SlogP: -0.0225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113427  Sterimol/B1: 3.21275  Sterimol/B2: 4.5047  Sterimol/B3: 5.17552
  Sterimol/B4: 8.12934  Sterimol/L: 17.2682 
 
 Surface and Volume Properties
  Accessible surface: 651.278  Positive charged surface: 417.742  Negative charged surface: 233.536  Volume: 350.75
  Hydrophobic surface: 314.009  Hydrophilic surface: 337.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01795724
IBS-ZINC02149994