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CHEMDIV-ZINC00319403

 MMsINC code: MMs00849453
Type: Ionized
Formula: C17H15N2O3S-
SMILES:   s1cccc1C1N(N=C(C1)c1ccccc1)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C17H16N2O3S/c20-16(8-9-17(21)22)19-14(15-7-4-10-23-15)11-13(18-19)12-5-2-1-3-6-12/h1-7,10,14H,8-9,11H2,(H,21,22)/p-1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -3.58852  SlogP: 2.0514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121669  Sterimol/B1: 3.91958  Sterimol/B2: 4.2279  Sterimol/B3: 4.75021
  Sterimol/B4: 8.19555  Sterimol/L: 14.4977 
 
 Surface and Volume Properties
  Accessible surface: 567.881  Positive charged surface: 293.651  Negative charged surface: 274.23  Volume: 300.75
  Hydrophobic surface: 438.391  Hydrophilic surface: 129.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00849452
CHEMDIV-ZINC00319403