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ENAMINE-ZINC06507444

 MMsINC code: MMs01664401
Type: Neutral
Formula: C16H14N4O3S
SMILES:   s1c(nnc1NC(=O)CCN1C(=O)c2c(cccc2)C1=O)C1CC1
InChI:   InChI=1/C16H14N4O3S/c21-12(17-16-19-18-13(24-16)9-5-6-9)7-8-20-14(22)10-3-1-2-4-11(10)15(20)23/h1-4,9H,5-8H2,(H,17,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.379 g/mol  logS: -4.04508  SlogP: 2.0403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247354  Sterimol/B1: 3.23918  Sterimol/B2: 3.46063  Sterimol/B3: 3.62486
  Sterimol/B4: 4.78852  Sterimol/L: 20.0286 
 
 Surface and Volume Properties
  Accessible surface: 583.686  Positive charged surface: 310.568  Negative charged surface: 273.118  Volume: 299.375
  Hydrophobic surface: 374.71  Hydrophilic surface: 208.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.