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IFLAB-ZINC04248541

 MMsINC code: MMs02029185
Type: Ionized
Formula: C12H14N3O3S-
SMILES:   S1C=C(n2cc(nc12)CCNC(=O)CCC(=O)[O-])C
InChI:   InChI=1/C12H15N3O3S/c1-8-7-19-12-14-9(6-15(8)12)4-5-13-10(16)2-3-11(17)18/h6-7H,2-5H2,1H3,(H,13,16)(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=15.6287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.328 g/mol  logS: -1.78551  SlogP: -0.00413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251452  Sterimol/B1: 2.02095  Sterimol/B2: 2.71279  Sterimol/B3: 3.22667
  Sterimol/B4: 6.24839  Sterimol/L: 17.1088 
 
 Surface and Volume Properties
  Accessible surface: 517.814  Positive charged surface: 290.672  Negative charged surface: 227.142  Volume: 251.5
  Hydrophobic surface: 331.927  Hydrophilic surface: 185.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02029184
IFLAB-ZINC04248541