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IFLAB-ZINC04341952

 MMsINC code: MMs02045442
Type: Neutral
Formula: C16H18N4O3S
SMILES:   S(CC(=O)NC)C1=Nc2c([nH]c3c2cccc3)C(=O)N1CCOC
InChI:   InChI=1/C16H18N4O3S/c1-17-12(21)9-24-16-19-13-10-5-3-4-6-11(10)18-14(13)15(22)20(16)7-8-23-2/h3-6,18H,7-9H2,1-2H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -3.89133  SlogP: 1.7368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769668  Sterimol/B1: 3.6461  Sterimol/B2: 3.79072  Sterimol/B3: 4.35991
  Sterimol/B4: 9.55806  Sterimol/L: 15.3712 
 
 Surface and Volume Properties
  Accessible surface: 606.505  Positive charged surface: 437.949  Negative charged surface: 162.868  Volume: 311
  Hydrophobic surface: 457.503  Hydrophilic surface: 149.002
 
 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.