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ANALYTICONDISCOVERY-ZINC04260474

 MMsINC code: MMs00034551
Type: Neutral
Formula: C18H23N3O5S
SMILES:   s1cccc1CN1C2C(N(CC2)C(=O)CCC(O)=O)C(=O)N(CCC)C1=O
InChI:   InChI=1/C18H23N3O5S/c1-2-8-20-17(25)16-13(7-9-19(16)14(22)5-6-15(23)24)21(18(20)26)11-12-4-3-10-27-12/h3-4,10,13,16H,2,5-9,11H2,1H3,(H,23,24)/t13-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=23.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.464 g/mol  logS: -2.20892  SlogP: 2.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836959  Sterimol/B1: 2.29234  Sterimol/B2: 2.70239  Sterimol/B3: 4.47421
  Sterimol/B4: 11.6412  Sterimol/L: 16.9759 
 
 Surface and Volume Properties
  Accessible surface: 630.991  Positive charged surface: 404.19  Negative charged surface: 226.801  Volume: 353.25
  Hydrophobic surface: 434.958  Hydrophilic surface: 196.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00034552
ANALYTICONDISCOVERY-ZINC04260474