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PUBCHEM-ZINC02744375

 MMsINC code: MMs02915172
Type: Neutral
Formula: C11H15N3S
SMILES:   S=C(NN\C(=C\CC)\c1ccccc1)N
InChI:   InChI=1/C11H15N3S/c1-2-6-10(13-14-11(12)15)9-7-4-3-5-8-9/h3-8,13H,2H2,1H3,(H3,12,14,15)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.328 g/mol  logS: -3.12296  SlogP: 1.7753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115242  Sterimol/B1: 2.19484  Sterimol/B2: 2.44632  Sterimol/B3: 4.19108
  Sterimol/B4: 7.81177  Sterimol/L: 13.4034 
 
 Surface and Volume Properties
  Accessible surface: 460.572  Positive charged surface: 256.9  Negative charged surface: 203.672  Volume: 222.25
  Hydrophobic surface: 268.451  Hydrophilic surface: 192.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.