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MAYBRIDGE-ZINC00157066

 MMsINC code: MMs02143258
Type: Neutral
Formula: C13H13N5O2S
SMILES:   S(=O)(=O)(Nc1c2cc(nnc2ccc1)C)c1ncn(c1)C
InChI:   InChI=1/C13H13N5O2S/c1-9-6-10-11(16-15-9)4-3-5-12(10)17-21(19,20)13-7-18(2)8-14-13/h3-8,17H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.346 g/mol  logS: -2.75096  SlogP: 1.83172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248385  Sterimol/B1: 2.20239  Sterimol/B2: 3.89782  Sterimol/B3: 4.98584
  Sterimol/B4: 8.40768  Sterimol/L: 12.8036 
 
 Surface and Volume Properties
  Accessible surface: 508.455  Positive charged surface: 311.486  Negative charged surface: 193.095  Volume: 261.625
  Hydrophobic surface: 361.332  Hydrophilic surface: 147.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.