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CHEMDIV-ZINC04969406

 MMsINC code: MMs00975137
Type: Neutral
Formula: C17H15FN4O4S
SMILES:   S(CC(=O)NCc1occc1)c1oc(nn1)CNC(=O)c1ccccc1F
InChI:   InChI=1/C17H15FN4O4S/c18-13-6-2-1-5-12(13)16(24)20-9-15-21-22-17(26-15)27-10-14(23)19-8-11-4-3-7-25-11/h1-7H,8-10H2,(H,19,23)(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.395 g/mol  logS: -6.02226  SlogP: 2.673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217606  Sterimol/B1: 2.44345  Sterimol/B2: 3.65797  Sterimol/B3: 3.87453
  Sterimol/B4: 6.88113  Sterimol/L: 22.4085 
 
 Surface and Volume Properties
  Accessible surface: 661.161  Positive charged surface: 332.208  Negative charged surface: 328.953  Volume: 334.625
  Hydrophobic surface: 436.204  Hydrophilic surface: 224.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.