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PUBCHEM-ZINC05572465

 MMsINC code: MMs03310471
Type: Neutral
Formula: C14H10Br2N2S
SMILES:   Brc1cc(Br)ccc1CN1c2c(NC1=S)cccc2
InChI:   InChI=1/C14H10Br2N2S/c15-10-6-5-9(11(16)7-10)8-18-13-4-2-1-3-12(13)17-14(18)19/h1-7H,8H2,(H,17,19)

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Potential Energy
Epot(MMFF94)=87.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.122 g/mol  logS: -6.90282  SlogP: 5.195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126494  Sterimol/B1: 3.56987  Sterimol/B2: 3.88485  Sterimol/B3: 4.28941
  Sterimol/B4: 6.50234  Sterimol/L: 13.928 
 
 Surface and Volume Properties
  Accessible surface: 491.235  Positive charged surface: 185.589  Negative charged surface: 305.646  Volume: 281.625
  Hydrophobic surface: 392.093  Hydrophilic surface: 99.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.