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OTAVA-ZINC01736953

 MMsINC code: MMs02560975
Type: Neutral
Formula: C17H8Br2N2O2S2
SMILES:   Brc1cc(N2C(=O)/C(/SC2=S)=C\2/c3cc(Br)ccc3NC/2=O)ccc1
InChI:   InChI=1/C17H8Br2N2O2S2/c18-8-2-1-3-10(6-8)21-16(23)14(25-17(21)24)13-11-7-9(19)4-5-12(11)20-15(13)22/h1-7H,(H,20,22)/b14-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.203 g/mol  logS: -8.60311  SlogP: 4.9397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622292  Sterimol/B1: 2.45056  Sterimol/B2: 5.73522  Sterimol/B3: 6.07376
  Sterimol/B4: 6.31086  Sterimol/L: 14.9254 
 
 Surface and Volume Properties
  Accessible surface: 608.305  Positive charged surface: 190.01  Negative charged surface: 418.295  Volume: 344
  Hydrophobic surface: 416.464  Hydrophilic surface: 191.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.