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CHEMBRIDGE-ZINC04757946

 MMsINC code: MMs00785884
Type: Ionized
Formula: C18H16N3O4S-
SMILES:   s1c2nc(cc(c2c(N)c1C(=O)Nc1cc(ccc1)C(=O)[O-])COC)C
InChI:   InChI=1/C18H17N3O4S/c1-9-6-11(8-25-2)13-14(19)15(26-17(13)20-9)16(22)21-12-5-3-4-10(7-12)18(23)24/h3-7H,8,19H2,1-2H3,(H,21,22)(H,23,24)/p-1

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Potential Energy
Epot(MMFF94)=61.1638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.409 g/mol  logS: -4.8949  SlogP: 2.21552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00523926  Sterimol/B1: 2.37808  Sterimol/B2: 2.38922  Sterimol/B3: 2.43363
  Sterimol/B4: 8.4538  Sterimol/L: 18.5727 
 
 Surface and Volume Properties
  Accessible surface: 621.372  Positive charged surface: 352.603  Negative charged surface: 263.51  Volume: 330.375
  Hydrophobic surface: 432.132  Hydrophilic surface: 189.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00785883
CHEMBRIDGE-ZINC04757946