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ENAMINE-ZINC03439117

 MMsINC code: MMs01442860
Type: Neutral
Formula: C19H18FN5O3S
SMILES:   S(CC(=O)Nc1ccccc1C(OCC)=O)c1nnc(n1N)-c1ccccc1F
InChI:   InChI=1/C19H18FN5O3S/c1-2-28-18(27)13-8-4-6-10-15(13)22-16(26)11-29-19-24-23-17(25(19)21)12-7-3-5-9-14(12)20/h3-10H,2,11,21H2,1H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -7.27246  SlogP: 2.7055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265485  Sterimol/B1: 2.57398  Sterimol/B2: 2.96367  Sterimol/B3: 4.47856
  Sterimol/B4: 9.47908  Sterimol/L: 21.0026 
 
 Surface and Volume Properties
  Accessible surface: 686.764  Positive charged surface: 396.737  Negative charged surface: 290.027  Volume: 365.75
  Hydrophobic surface: 476.554  Hydrophilic surface: 210.21
 
 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.