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ENAMINE-ZINC03534430

 MMsINC code: MMs01495514
Type: Neutral
Formula: C21H24FN3O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)C1CCN(CC1)C(=O)c1ccc(F)cc1)C
InChI:   InChI=1/C21H24FN3O4S/c1-14(15-4-8-19(9-5-15)30(23,28)29)24-20(26)16-10-12-25(13-11-16)21(27)17-2-6-18(22)7-3-17/h2-9,14,16H,10-13H2,1H3,(H,24,26)(H2,23,28,29)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.504 g/mol  logS: -4.52315  SlogP: 2.2982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658125  Sterimol/B1: 2.33774  Sterimol/B2: 3.19824  Sterimol/B3: 3.9782
  Sterimol/B4: 9.57822  Sterimol/L: 17.3542 
 
 Surface and Volume Properties
  Accessible surface: 697.939  Positive charged surface: 395.91  Negative charged surface: 302.029  Volume: 384.5
  Hydrophobic surface: 487.563  Hydrophilic surface: 210.376
 
 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


MMs01495515
ENAMINE-ZINC03534430