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MAYBRIDGE-ZINC01047079

 MMsINC code: MMs02156759
Type: Neutral
Formula: C13H10IN3S
SMILES:   Ic1ccc(-n2nc(cc2N)-c2sccc2)cc1
InChI:   InChI=1/C13H10IN3S/c14-9-3-5-10(6-4-9)17-13(15)8-11(16-17)12-2-1-7-18-12/h1-8H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.214 g/mol  logS: -4.58018  SlogP: 3.7876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184161  Sterimol/B1: 2.46994  Sterimol/B2: 2.87086  Sterimol/B3: 3.01229
  Sterimol/B4: 6.26817  Sterimol/L: 16.893 
 
 Surface and Volume Properties
  Accessible surface: 500.732  Positive charged surface: 193.576  Negative charged surface: 307.156  Volume: 259.75
  Hydrophobic surface: 436.042  Hydrophilic surface: 64.69
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.