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OTAVA-ZINC01965338

 MMsINC code: MMs02573870
Type: Neutral
Formula: C16H14N2O3S
SMILES:   s1c2N=C(N(C(C(O)=O)C)C(=O)c2cc1-c1ccccc1)C
InChI:   InChI=1/C16H14N2O3S/c1-9(16(20)21)18-10(2)17-14-12(15(18)19)8-13(22-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,20,21)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.365 g/mol  logS: -4.77606  SlogP: 3.3939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399354  Sterimol/B1: 2.54343  Sterimol/B2: 3.52406  Sterimol/B3: 3.8258
  Sterimol/B4: 6.45238  Sterimol/L: 15.7066 
 
 Surface and Volume Properties
  Accessible surface: 520.521  Positive charged surface: 263.509  Negative charged surface: 257.011  Volume: 282
  Hydrophobic surface: 381.749  Hydrophilic surface: 138.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02573871
OTAVA-ZINC01965338