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PUBCHEM-ZINC03716124

 MMsINC code: MMs03055393
Type: Neutral
Formula: C11H13N3S
SMILES:   S(C)c1ccc(cc1-c1[nH]nc(N)c1)C
InChI:   InChI=1/C11H13N3S/c1-7-3-4-10(15-2)8(5-7)9-6-11(12)14-13-9/h3-6H,1-2H3,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.312 g/mol  logS: -3.74356  SlogP: 2.68922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451691  Sterimol/B1: 2.14724  Sterimol/B2: 2.79482  Sterimol/B3: 2.81195
  Sterimol/B4: 9.21309  Sterimol/L: 12.2893 
 
 Surface and Volume Properties
  Accessible surface: 433.141  Positive charged surface: 258.953  Negative charged surface: 174.188  Volume: 213.25
  Hydrophobic surface: 274.691  Hydrophilic surface: 158.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.