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ENAMINE-ZINC03278461

 MMsINC code: MMs01346615
Type: Ionized
Formula: C14H18N3O4S-
SMILES:   S(=O)(=O)(N(C)C)c1cc2nc(n(c2cc1)CC)CCC(=O)[O-]
InChI:   InChI=1/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=4.01127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.381 g/mol  logS: -1.94442  SlogP: 0.25537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734634  Sterimol/B1: 2.27642  Sterimol/B2: 3.3885  Sterimol/B3: 3.86866
  Sterimol/B4: 6.64396  Sterimol/L: 15.7 
 
 Surface and Volume Properties
  Accessible surface: 536.879  Positive charged surface: 331.008  Negative charged surface: 205.871  Volume: 292.875
  Hydrophobic surface: 332.707  Hydrophilic surface: 204.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01346614
ENAMINE-ZINC03278461