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NCID-ZINC05496644

 MMsINC code: MMs02468027
Type: Neutral
Formula: C15H15N3O2S
SMILES:   S(CCO)C(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C15H15N3O2S/c19-10-11-21-15(20)16-12-6-8-14(9-7-12)18-17-13-4-2-1-3-5-13/h1-9,19H,10-11H2,(H,16,20)/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -4.32507  SlogP: 4.3594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0097896  Sterimol/B1: 2.57735  Sterimol/B2: 3.0366  Sterimol/B3: 3.4441
  Sterimol/B4: 5.08998  Sterimol/L: 20.6012 
 
 Surface and Volume Properties
  Accessible surface: 576.208  Positive charged surface: 333.486  Negative charged surface: 242.722  Volume: 282.5
  Hydrophobic surface: 439.915  Hydrophilic surface: 136.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.