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ENAMINE-ZINC03253350

 MMsINC code: MMs01332020
Type: Neutral
Formula: C15H13N5OS
SMILES:   S=C(Nc1ccc(Oc2ccccc2)cc1)Nn1cnnc1
InChI:   InChI=1/C15H13N5OS/c22-15(19-20-10-16-17-11-20)18-12-6-8-14(9-7-12)21-13-4-2-1-3-5-13/h1-11H,(H2,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.369 g/mol  logS: -4.64474  SlogP: 3.0109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479886  Sterimol/B1: 2.10024  Sterimol/B2: 3.09693  Sterimol/B3: 4.48888
  Sterimol/B4: 4.89314  Sterimol/L: 17.9901 
 
 Surface and Volume Properties
  Accessible surface: 543.994  Positive charged surface: 308.108  Negative charged surface: 235.886  Volume: 281.5
  Hydrophobic surface: 403.499  Hydrophilic surface: 140.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.