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ENAMINE-ZINC02726327

 MMsINC code: MMs01286768
Type: Neutral
Formula: C17H15N3O3S
SMILES:   s1c2c(nc1NC(=O)CN1C(=O)C3C(CC=CC3)C1=O)cccc2
InChI:   InChI=1/C17H15N3O3S/c21-14(19-17-18-12-7-3-4-8-13(12)24-17)9-20-15(22)10-5-1-2-6-11(10)16(20)23/h1-4,7-8,10-11H,5-6,9H2,(H,18,19,21)/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.391 g/mol  logS: -3.40801  SlogP: 2.186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495629  Sterimol/B1: 3.90655  Sterimol/B2: 4.00885  Sterimol/B3: 4.14241
  Sterimol/B4: 4.69432  Sterimol/L: 17.96 
 
 Surface and Volume Properties
  Accessible surface: 567.316  Positive charged surface: 329.944  Negative charged surface: 237.371  Volume: 300.875
  Hydrophobic surface: 384.578  Hydrophilic surface: 182.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.