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PUBCHEM-ZINC06118800

 MMsINC code: MMs03547802
Type: Neutral
Formula: C18H14N4O2S
SMILES:   S(=O)(=O)(c1cc2c(nc(nc2N)N)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H14N4O2S/c19-17-15-10-14(7-8-16(15)21-18(20)22-17)25(23,24)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H4,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.402 g/mol  logS: -6.33161  SlogP: 2.7802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121309  Sterimol/B1: 2.42688  Sterimol/B2: 3.43906  Sterimol/B3: 6.03813
  Sterimol/B4: 6.24301  Sterimol/L: 15.9622 
 
 Surface and Volume Properties
  Accessible surface: 566.483  Positive charged surface: 293.869  Negative charged surface: 256.534  Volume: 305.75
  Hydrophobic surface: 327.713  Hydrophilic surface: 238.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.