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OTAVA-ZINC05552822

 MMsINC code: MMs02601129
Type: Neutral
Formula: C15H11N3O3S2
SMILES:   S1\C(=C\c2[nH]ccc2)\C(=O)N(NC(=O)c2cc(O)ccc2)C1=S
InChI:   InChI=1/C15H11N3O3S2/c19-11-5-1-3-9(7-11)13(20)17-18-14(21)12(23-15(18)22)8-10-4-2-6-16-10/h1-8,16,19H,(H,17,20)/b12-8-

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Potential Energy
Epot(MMFF94)=77.5031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.403 g/mol  logS: -4.52453  SlogP: 2.2665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038435  Sterimol/B1: 2.28432  Sterimol/B2: 3.4811  Sterimol/B3: 4.2554
  Sterimol/B4: 5.9416  Sterimol/L: 18.2957 
 
 Surface and Volume Properties
  Accessible surface: 563.785  Positive charged surface: 239.78  Negative charged surface: 324.006  Volume: 290.5
  Hydrophobic surface: 305.146  Hydrophilic surface: 258.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.