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MAYBRIDGE-ZINC01039388

 MMsINC code: MMs02153201
Type: Neutral
Formula: C18H13N3O4S
SMILES:   s1ccc(N2C=C(C#N)C(=O)N(Cc3ccccc3)C2=O)c1C(OC)=O
InChI:   InChI=1/C18H13N3O4S/c1-25-17(23)15-14(7-8-26-15)20-11-13(9-19)16(22)21(18(20)24)10-12-5-3-2-4-6-12/h2-8,11H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.385 g/mol  logS: -4.36819  SlogP: 3.17738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27081  Sterimol/B1: 2.48167  Sterimol/B2: 4.29602  Sterimol/B3: 5.31656
  Sterimol/B4: 9.40169  Sterimol/L: 13.6487 
 
 Surface and Volume Properties
  Accessible surface: 573.753  Positive charged surface: 320.583  Negative charged surface: 253.169  Volume: 321.75
  Hydrophobic surface: 423.505  Hydrophilic surface: 150.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.