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IBS-ZINC00520157

 MMsINC code: MMs01744519
Type: Neutral
Formula: C15H16N4O2S
SMILES:   S=C(Nc1nc(cc(OC)n1)C)N(C(=O)c1ccccc1)C
InChI:   InChI=1/C15H16N4O2S/c1-10-9-12(21-3)17-14(16-10)18-15(22)19(2)13(20)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,16,17,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.385 g/mol  logS: -4.892  SlogP: 2.26262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202027  Sterimol/B1: 2.29864  Sterimol/B2: 2.50713  Sterimol/B3: 3.04408
  Sterimol/B4: 8.15499  Sterimol/L: 16.7864 
 
 Surface and Volume Properties
  Accessible surface: 540.911  Positive charged surface: 357.459  Negative charged surface: 183.451  Volume: 289.625
  Hydrophobic surface: 423.789  Hydrophilic surface: 117.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.