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IFLAB-ZINC01784741

 MMsINC code: MMs01985953
Type: Ionized
Formula: C17H14N3O4S-
SMILES:   s1c2N=CN(CC(=O)[O-])C(=O)c2c(C)c1C(=O)Nc1ccccc1C
InChI:   InChI=1/C17H15N3O4S/c1-9-5-3-4-6-11(9)19-15(23)14-10(2)13-16(25-14)18-8-20(17(13)24)7-12(21)22/h3-6,8H,7H2,1-2H3,(H,19,23)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.382 g/mol  logS: -4.64689  SlogP: 1.48274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215964  Sterimol/B1: 2.27292  Sterimol/B2: 3.23123  Sterimol/B3: 3.53446
  Sterimol/B4: 7.21581  Sterimol/L: 17.7755 
 
 Surface and Volume Properties
  Accessible surface: 566.203  Positive charged surface: 295.491  Negative charged surface: 270.712  Volume: 311.125
  Hydrophobic surface: 390.577  Hydrophilic surface: 175.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01985952
IFLAB-ZINC01784741