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ENAMINE-ZINC06649360

 MMsINC code: MMs01690627
Type: Neutral
Formula: C19H21N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)N1CCOC1=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H21N3O5S/c23-18(22-11-12-27-19(22)24)14-20-7-9-21(10-8-20)28(25,26)17-6-5-15-3-1-2-4-16(15)13-17/h1-6,13H,7-12,14H2

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Potential Energy
Epot(MMFF94)=83.9119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -3.9026  SlogP: 1.1249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467496  Sterimol/B1: 2.50974  Sterimol/B2: 3.2751  Sterimol/B3: 5.51739
  Sterimol/B4: 6.41976  Sterimol/L: 19.2948 
 
 Surface and Volume Properties
  Accessible surface: 633.982  Positive charged surface: 399.217  Negative charged surface: 223.694  Volume: 353.25
  Hydrophobic surface: 494.399  Hydrophilic surface: 139.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01690628
ENAMINE-ZINC06649360