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BACHEM-ZINC04899611

 MMsINC code: MMs00485098
Type: Neutral
Formula: C11H18N4O3S
SMILES:   S(CCC(N)C(=O)NC(Cc1nc[nH]c1)C(O)=O)C
InChI:   InChI=1/C11H18N4O3S/c1-19-3-2-8(12)10(16)15-9(11(17)18)4-7-5-13-6-14-7/h5-6,8-9H,2-4,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=48.9289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.356 g/mol  logS: -1.23047  SlogP: -0.39803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120973  Sterimol/B1: 2.64722  Sterimol/B2: 4.54549  Sterimol/B3: 5.41205
  Sterimol/B4: 6.36192  Sterimol/L: 14.748 
 
 Surface and Volume Properties
  Accessible surface: 529.661  Positive charged surface: 358.445  Negative charged surface: 171.216  Volume: 260.625
  Hydrophobic surface: 269.819  Hydrophilic surface: 259.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: no related molecules available.