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PUBCHEM-ZINC06186017

 MMsINC code: MMs03587100
Type: Neutral
Formula: C11H15N3S
SMILES:   S=C(NNC(=C(C)C)c1ccccc1)N
InChI:   InChI=1/C11H15N3S/c1-8(2)10(13-14-11(12)15)9-6-4-3-5-7-9/h3-7,13H,1-2H3,(H3,12,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.328 g/mol  logS: -2.62469  SlogP: 1.7753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108683  Sterimol/B1: 2.54323  Sterimol/B2: 3.10358  Sterimol/B3: 3.24149
  Sterimol/B4: 8.86215  Sterimol/L: 11.7936 
 
 Surface and Volume Properties
  Accessible surface: 448.205  Positive charged surface: 243.235  Negative charged surface: 204.97  Volume: 220.875
  Hydrophobic surface: 297.092  Hydrophilic surface: 151.113
 
 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.