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ENAMINE-ZINC06881905

 MMsINC code: MMs01710372
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(=O)(=O)(\N=C/1\NCCCCC\1)c1ccc(NC(=O)c2oc3c(c2)cccc3)cc1
InChI:   InChI=1/C21H21N3O4S/c25-21(19-14-15-6-3-4-7-18(15)28-19)23-16-9-11-17(12-10-16)29(26,27)24-20-8-2-1-5-13-22-20/h3-4,6-7,9-12,14H,1-2,5,8,13H2,(H,22,24)(H,23,25)

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Potential Energy
Epot(MMFF94)=94.1387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -6.10914  SlogP: 3.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376877  Sterimol/B1: 3.46304  Sterimol/B2: 3.77889  Sterimol/B3: 4.40355
  Sterimol/B4: 4.98794  Sterimol/L: 22.442 
 
 Surface and Volume Properties
  Accessible surface: 686.429  Positive charged surface: 409.333  Negative charged surface: 270.583  Volume: 366.75
  Hydrophobic surface: 536.506  Hydrophilic surface: 149.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.