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PUBCHEM-ZINC03020019

 MMsINC code: MMs02980927
Type: Neutral
Formula: C15H14N6OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(CC)/C/1=N\c1[nH]ncn1
InChI:   InChI=1/C15H14N6OS2/c1-3-21-12(22)11(24-15(21)18-14-16-8-17-19-14)13-20(2)9-6-4-5-7-10(9)23-13/h4-8H,3H2,1-2H3,(H,16,17,19)/b13-11-,18-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.45 g/mol  logS: -5.08064  SlogP: 2.7987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237318  Sterimol/B1: 2.21566  Sterimol/B2: 2.51062  Sterimol/B3: 3.5606
  Sterimol/B4: 6.01304  Sterimol/L: 17.4981 
 
 Surface and Volume Properties
  Accessible surface: 538.66  Positive charged surface: 310.859  Negative charged surface: 227.801  Volume: 302.75
  Hydrophobic surface: 296.336  Hydrophilic surface: 242.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.