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NCID-ZINC06003866

 MMsINC code: MMs02515136
Type: Neutral
Formula: C9H12FN3O2S
SMILES:   S1C(CO)C(F)CC1N1C=CC(=NC1=O)N
InChI:   InChI=1/C9H12FN3O2S/c10-5-3-8(16-6(5)4-14)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.278 g/mol  logS: -1.85219  SlogP: 0.8748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694168  Sterimol/B1: 3.00534  Sterimol/B2: 3.27228  Sterimol/B3: 3.68405
  Sterimol/B4: 4.10427  Sterimol/L: 13.7595 
 
 Surface and Volume Properties
  Accessible surface: 417.141  Positive charged surface: 256.983  Negative charged surface: 160.159  Volume: 203.25
  Hydrophobic surface: 182.677  Hydrophilic surface: 234.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.