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ENAMINE-ZINC06943569

 MMsINC code: MMs01715571
Type: Neutral
Formula: C12H16ClFN2O2S
SMILES:   Clc1cc(S(=O)(=O)NC2CCN(CC2)C)ccc1F
InChI:   InChI=1/C12H16ClFN2O2S/c1-16-6-4-9(5-7-16)15-19(17,18)10-2-3-12(14)11(13)8-10/h2-3,8-9,15H,4-7H2,1H3

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Potential Energy
Epot(MMFF94)=6.42107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.789 g/mol  logS: -2.7024  SlogP: 1.8516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12306  Sterimol/B1: 2.98873  Sterimol/B2: 3.38461  Sterimol/B3: 4.39857
  Sterimol/B4: 6.59039  Sterimol/L: 12.7718 
 
 Surface and Volume Properties
  Accessible surface: 481.881  Positive charged surface: 277.476  Negative charged surface: 204.404  Volume: 258.5
  Hydrophobic surface: 399.631  Hydrophilic surface: 82.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01715572
ENAMINE-ZINC06943569