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CHEMBRIDGE-ZINC00028408

 MMsINC code: MMs00583281
Type: Neutral
Formula: C15H16N4OS
SMILES:   S=C(Nc1ccc(cc1)C)NNC(=O)Nc1ccccc1
InChI:   InChI=1/C15H16N4OS/c1-11-7-9-13(10-8-11)17-15(21)19-18-14(20)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,18,20)(H2,17,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.386 g/mol  logS: -4.88675  SlogP: 3.01812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00919582  Sterimol/B1: 2.48383  Sterimol/B2: 3.75191  Sterimol/B3: 3.9957
  Sterimol/B4: 4.01418  Sterimol/L: 19.1245 
 
 Surface and Volume Properties
  Accessible surface: 555.503  Positive charged surface: 294.277  Negative charged surface: 261.226  Volume: 283.625
  Hydrophobic surface: 399.079  Hydrophilic surface: 156.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.