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ENAMINE-ZINC03449487

 MMsINC code: MMs01449536
Type: Neutral
Formula: C19H18FN3O4S2
SMILES:   s1c2cc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)ccc2nc1C
InChI:   InChI=1/C19H18FN3O4S2/c1-12-21-17-5-2-13(10-18(17)28-12)22-19(24)15-11-14(3-4-16(15)20)29(25,26)23-6-8-27-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.5 g/mol  logS: -4.53229  SlogP: 3.01702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237395  Sterimol/B1: 2.87645  Sterimol/B2: 4.30645  Sterimol/B3: 4.7239
  Sterimol/B4: 6.55834  Sterimol/L: 19.887 
 
 Surface and Volume Properties
  Accessible surface: 663.132  Positive charged surface: 384.406  Negative charged surface: 278.726  Volume: 363.625
  Hydrophobic surface: 539.086  Hydrophilic surface: 124.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.