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ENAMINE-ZINC03544837

 MMsINC code: MMs01500204
Type: Neutral
Formula: C22H24N2O4S
SMILES:   s1c2c(CCCC2)c(C(OC(C(=O)N2CCc3c2cccc3)C)=O)c1NC(=O)C
InChI:   InChI=1/C22H24N2O4S/c1-13(21(26)24-12-11-15-7-3-5-9-17(15)24)28-22(27)19-16-8-4-6-10-18(16)29-20(19)23-14(2)25/h3,5,7,9,13H,4,6,8,10-12H2,1-2H3,(H,23,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=102.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.4314  SlogP: 3.71981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884106  Sterimol/B1: 2.8418  Sterimol/B2: 3.12841  Sterimol/B3: 5.61621
  Sterimol/B4: 9.63588  Sterimol/L: 17.8434 
 
 Surface and Volume Properties
  Accessible surface: 680.299  Positive charged surface: 421.814  Negative charged surface: 258.485  Volume: 381.125
  Hydrophobic surface: 566.875  Hydrophilic surface: 113.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.