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ENAMINE-ZINC05577850

 MMsINC code: MMs01625021
Type: Neutral
Formula: C19H19FN4O3S
SMILES:   S(CC=1NC(=O)NC(C=1C(OC)=O)c1ccc(F)cc1)c1nc(cc(n1)C)C
InChI:   InChI=1/C19H19FN4O3S/c1-10-8-11(2)22-19(21-10)28-9-14-15(17(25)27-3)16(24-18(26)23-14)12-4-6-13(20)7-5-12/h4-8,16H,9H2,1-3H3,(H2,23,24,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=22.4405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -5.7523  SlogP: 2.90134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973358  Sterimol/B1: 2.49315  Sterimol/B2: 3.15645  Sterimol/B3: 6.03837
  Sterimol/B4: 8.02562  Sterimol/L: 17.5338 
 
 Surface and Volume Properties
  Accessible surface: 644.653  Positive charged surface: 388.246  Negative charged surface: 256.408  Volume: 359.5
  Hydrophobic surface: 471.353  Hydrophilic surface: 173.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.