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IBS-ZINC05248924

 MMsINC code: MMs01934745
Type: Tautomer
Formula: C14H21N3O5S
SMILES:   S(CCC(N\C=C\1/C(=O)N(CCCC)C(=O)NC/1=O)C(O)=O)C
InChI:   InChI=1/C14H21N3O5S/c1-3-4-6-17-12(19)9(11(18)16-14(17)22)8-15-10(13(20)21)5-7-23-2/h8,10,15H,3-7H2,1-2H3,(H,20,21)(H,16,18,22)/b9-8+/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=12.9308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.404 g/mol  logS: -2.70459  SlogP: 0.5447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659849  Sterimol/B1: 2.93705  Sterimol/B2: 4.81559  Sterimol/B3: 5.20033
  Sterimol/B4: 5.64247  Sterimol/L: 18.1805 
 
 Surface and Volume Properties
  Accessible surface: 613.51  Positive charged surface: 387.934  Negative charged surface: 225.576  Volume: 310.5
  Hydrophobic surface: 328.527  Hydrophilic surface: 284.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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MMs01934744
IBS-ZINC05248924