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PUBCHEM-ZINC00950191

 MMsINC code: MMs02744128
Type: Neutral
Formula: C16H11N3O3S2
SMILES:   S1C2=C(SC3C(C2c2c4c([nH]c2)cccc4)C(=O)NC3=O)NC1=O
InChI:   InChI=1/C16H11N3O3S2/c20-13-10-9(7-5-17-8-4-2-1-3-6(7)8)12-15(19-16(22)24-12)23-11(10)14(21)18-13/h1-5,9-11,17H,(H,19,22)(H,18,20,21)/t9-,10+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.414 g/mol  logS: -4.65671  SlogP: 2.265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1861  Sterimol/B1: 2.32919  Sterimol/B2: 5.11964  Sterimol/B3: 5.25826
  Sterimol/B4: 6.80058  Sterimol/L: 13.2042 
 
 Surface and Volume Properties
  Accessible surface: 509.531  Positive charged surface: 250.43  Negative charged surface: 256.794  Volume: 286
  Hydrophobic surface: 213.414  Hydrophilic surface: 296.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.