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ENAMINE-ZINC03374908

 MMsINC code: MMs01403780
Type: Neutral
Formula: C22H21N3O3S2
SMILES:   s1c2CCCCc2nc1NC(=O)c1cc(S(=O)(=O)N2CCc3c2cccc3)ccc1
InChI:   InChI=1/C22H21N3O3S2/c26-21(24-22-23-18-9-2-4-11-20(18)29-22)16-7-5-8-17(14-16)30(27,28)25-13-12-15-6-1-3-10-19(15)25/h1,3,5-8,10,14H,2,4,9,11-13H2,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=83.3498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.56 g/mol  logS: -5.67581  SlogP: 4.02551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427084  Sterimol/B1: 2.52518  Sterimol/B2: 3.42114  Sterimol/B3: 4.88239
  Sterimol/B4: 9.80809  Sterimol/L: 19.1251 
 
 Surface and Volume Properties
  Accessible surface: 683.11  Positive charged surface: 414.874  Negative charged surface: 268.236  Volume: 388.25
  Hydrophobic surface: 564.686  Hydrophilic surface: 118.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.