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CHEMBLOCK-ZINC02492030

 MMsINC code: MMs00532200
Type: Neutral
Formula: C13H14F3N3O3S
SMILES:   s1cccc1C(=O)NC1(NC(=O)N(CC(C)C)C1=O)C(F)(F)F
InChI:   InChI=1/C13H14F3N3O3S/c1-7(2)6-19-10(21)12(13(14,15)16,18-11(19)22)17-9(20)8-4-3-5-23-8/h3-5,7H,6H2,1-2H3,(H,17,20)(H,18,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=42.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.333 g/mol  logS: -3.65133  SlogP: 2.3642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141214  Sterimol/B1: 2.48268  Sterimol/B2: 3.16934  Sterimol/B3: 4.93591
  Sterimol/B4: 6.58351  Sterimol/L: 14.166 
 
 Surface and Volume Properties
  Accessible surface: 526.604  Positive charged surface: 240.04  Negative charged surface: 286.563  Volume: 275.75
  Hydrophobic surface: 305.053  Hydrophilic surface: 221.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.