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CHEMDIV-ZINC04598345

 MMsINC code: MMs00938926
Type: Neutral
Formula: C16H11BrN4OS
SMILES:   Brc1ccc(cc1)C1=Nn2c(SC1)nnc2-c1ccccc1O
InChI:   InChI=1/C16H11BrN4OS/c17-11-7-5-10(6-8-11)13-9-23-16-19-18-15(21(16)20-13)12-3-1-2-4-14(12)22/h1-8,22H,9H2

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Potential Energy
Epot(MMFF94)=106.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.261 g/mol  logS: -7.36941  SlogP: 3.7713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146397  Sterimol/B1: 2.724  Sterimol/B2: 2.97764  Sterimol/B3: 2.98048
  Sterimol/B4: 8.22013  Sterimol/L: 15.4641 
 
 Surface and Volume Properties
  Accessible surface: 545.855  Positive charged surface: 220.758  Negative charged surface: 325.096  Volume: 303.125
  Hydrophobic surface: 397.255  Hydrophilic surface: 148.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.