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IBS-ZINC05248925

 MMsINC code: MMs01934749
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-/m1/s1

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Potential Energy
Epot(MMFF94)=12.1648 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: 0.0914  Sterimol/B1: 2.39402  Sterimol/B2: 4.62805  Sterimol/B3: 6.13994
  Sterimol/B4: 6.78827  Sterimol/L: 16.9358 
 
 Surface and Volume Properties
  Accessible surface: 609.748  Positive charged surface: 385.551  Negative charged surface: 224.197  Volume: 307.25
  Hydrophobic surface: 323.558  Hydrophilic surface: 286.19
 
 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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MMs01934748
IBS-ZINC05248925