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KEYORGANICS-ZINC01401916

 MMsINC code: MMs02107055
Type: Neutral
Formula: C14H11N5S2
SMILES:   S1c2n(ncn2)C(C)=C1c1nc(sc1)Nc1ccccc1
InChI:   InChI=1/C14H11N5S2/c1-9-12(21-14-15-8-16-19(9)14)11-7-20-13(18-11)17-10-5-3-2-4-6-10/h2-8H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.409 g/mol  logS: -4.71045  SlogP: 3.9296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155747  Sterimol/B1: 2.14609  Sterimol/B2: 2.43988  Sterimol/B3: 3.03069
  Sterimol/B4: 6.11502  Sterimol/L: 17.8649 
 
 Surface and Volume Properties
  Accessible surface: 514.968  Positive charged surface: 278.024  Negative charged surface: 236.945  Volume: 272.25
  Hydrophobic surface: 390.895  Hydrophilic surface: 124.073
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.