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CHEMDIV-ZINC04660991

 MMsINC code: MMs00940304
Type: Neutral
Formula: C21H31FN2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)NC2CCCCC2C)c(F)cc1
InChI:   InChI=1/C21H31FN2O3S/c1-14-10-15(2)13-24(12-14)28(26,27)17-8-9-19(22)18(11-17)21(25)23-20-7-5-4-6-16(20)3/h8-9,11,14-16,20H,4-7,10,12-13H2,1-3H3,(H,23,25)/t14-,15+,16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.554 g/mol  logS: -4.57015  SlogP: 3.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881029  Sterimol/B1: 2.47362  Sterimol/B2: 3.66715  Sterimol/B3: 6.00354
  Sterimol/B4: 8.57062  Sterimol/L: 16.6222 
 
 Surface and Volume Properties
  Accessible surface: 659.315  Positive charged surface: 432.29  Negative charged surface: 227.025  Volume: 389.25
  Hydrophobic surface: 520.463  Hydrophilic surface: 138.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.