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CHEMBLOCK-ZINC01428177

 MMsINC code: MMs00522195
Type: Neutral
Formula: C19H19FN4O3S
SMILES:   S1CCN2C1=Nc1c(n(c3c1cc(F)cc3)CC(=O)NCC1OCCC1)C2=O
InChI:   InChI=1/C19H19FN4O3S/c20-11-3-4-14-13(8-11)16-17(18(26)23-5-7-28-19(23)22-16)24(14)10-15(25)21-9-12-2-1-6-27-12/h3-4,8,12H,1-2,5-7,9-10H2,(H,21,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=43.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -4.78154  SlogP: 2.5321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482274  Sterimol/B1: 2.57877  Sterimol/B2: 3.38246  Sterimol/B3: 3.5156
  Sterimol/B4: 10.5805  Sterimol/L: 17.2555 
 
 Surface and Volume Properties
  Accessible surface: 645.951  Positive charged surface: 415.863  Negative charged surface: 224.558  Volume: 350
  Hydrophobic surface: 492.671  Hydrophilic surface: 153.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.