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ENAMINE-ZINC03224152

 MMsINC code: MMs01315130
Type: Neutral
Formula: C21H21N3O4S
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)COC(=O)CNC(=O)c1ccccc1)C
InChI:   InChI=1/C21H21N3O4S/c1-13-7-8-15-16(10-22)21(29-17(15)9-13)24-18(25)12-28-19(26)11-23-20(27)14-5-3-2-4-6-14/h2-6,13H,7-9,11-12H2,1H3,(H,23,27)(H,24,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=93.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.85558  SlogP: 2.65622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00570722  Sterimol/B1: 2.39806  Sterimol/B2: 2.80332  Sterimol/B3: 3.09967
  Sterimol/B4: 7.94449  Sterimol/L: 23.9511 
 
 Surface and Volume Properties
  Accessible surface: 710.312  Positive charged surface: 436.388  Negative charged surface: 273.924  Volume: 376
  Hydrophobic surface: 490.067  Hydrophilic surface: 220.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.