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CHEMSTAR-ZINC00041469

 MMsINC code: MMs01072356
Type: Neutral
Formula: C14H15N3S
SMILES:   S=C(Nc1ccccc1)NN(C)c1ccccc1
InChI:   InChI=1/C14H15N3S/c1-17(13-10-6-3-7-11-13)16-14(18)15-12-8-4-2-5-9-12/h2-11H,1H3,(H2,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.361 g/mol  logS: -4.05999  SlogP: 3.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128371  Sterimol/B1: 2.20441  Sterimol/B2: 2.46464  Sterimol/B3: 5.80362
  Sterimol/B4: 6.43312  Sterimol/L: 14.1 
 
 Surface and Volume Properties
  Accessible surface: 489.063  Positive charged surface: 273.098  Negative charged surface: 215.965  Volume: 255.25
  Hydrophobic surface: 413.547  Hydrophilic surface: 75.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.