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ENAMINE-ZINC06653702

 MMsINC code: MMs01693854
Type: Neutral
Formula: C16H13N3O3S
SMILES:   s1c(C(=O)C)c(nc1NC(=O)C1=CC(=O)Nc2c1cccc2)C
InChI:   InChI=1/C16H13N3O3S/c1-8-14(9(2)20)23-16(17-8)19-15(22)11-7-13(21)18-12-6-4-3-5-10(11)12/h3-7H,1-2H3,(H,18,21)(H,17,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.364 g/mol  logS: -4.47116  SlogP: 2.62832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00544965  Sterimol/B1: 2.18349  Sterimol/B2: 2.49251  Sterimol/B3: 2.56481
  Sterimol/B4: 7.97504  Sterimol/L: 16.5044 
 
 Surface and Volume Properties
  Accessible surface: 541.909  Positive charged surface: 284.497  Negative charged surface: 257.412  Volume: 283.625
  Hydrophobic surface: 384.224  Hydrophilic surface: 157.685
 
 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.