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ENAMINE-ZINC03507318

 MMsINC code: MMs01480549
Type: Neutral
Formula: C16H13ClN4O2S
SMILES:   Clc1ccc(nc1)NC(=O)CSC1=Nc2c(cccc2)C(=O)N1C
InChI:   InChI=1/C16H13ClN4O2S/c1-21-15(23)11-4-2-3-5-12(11)19-16(21)24-9-14(22)20-13-7-6-10(17)8-18-13/h2-8H,9H2,1H3,(H,18,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.825 g/mol  logS: -4.91714  SlogP: 3.18  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00440764  Sterimol/B1: 2.04258  Sterimol/B2: 2.36179  Sterimol/B3: 2.46967
  Sterimol/B4: 8.61341  Sterimol/L: 19.1574 
 
 Surface and Volume Properties
  Accessible surface: 586.29  Positive charged surface: 337.855  Negative charged surface: 248.435  Volume: 311.125
  Hydrophobic surface: 454.812  Hydrophilic surface: 131.478
 
 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.