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ENAMINE-ZINC02655879

 MMsINC code: MMs01278853
Type: Neutral
Formula: C19H21N3O5S2
SMILES:   s1c2c(CCC2)c(C(=O)N)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1
InChI:   InChI=1/C19H21N3O5S2/c20-17(23)16-14-5-2-6-15(14)28-19(16)21-18(24)12-3-1-4-13(11-12)29(25,26)22-7-9-27-10-8-22/h1,3-4,11H,2,5-10H2,(H2,20,23)(H,21,24)

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Potential Energy
Epot(MMFF94)=107.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.525 g/mol  logS: -4.35063  SlogP: 1.60884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319789  Sterimol/B1: 2.50312  Sterimol/B2: 3.73967  Sterimol/B3: 4.12908
  Sterimol/B4: 8.01458  Sterimol/L: 19.1238 
 
 Surface and Volume Properties
  Accessible surface: 668.223  Positive charged surface: 432.987  Negative charged surface: 235.237  Volume: 370.5
  Hydrophobic surface: 475.997  Hydrophilic surface: 192.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.