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ENAMINE-ZINC03299270

 MMsINC code: MMs01357602
Type: Neutral
Formula: C16H17IN2OS
SMILES:   Ic1ccccc1C(=O)N(C1CCCCC1)c1sccn1
InChI:   InChI=1/C16H17IN2OS/c17-14-9-5-4-8-13(14)15(20)19(16-18-10-11-21-16)12-6-2-1-3-7-12/h4-5,8-12H,1-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.295 g/mol  logS: -5.18291  SlogP: 4.7272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156258  Sterimol/B1: 2.73404  Sterimol/B2: 4.78077  Sterimol/B3: 5.10198
  Sterimol/B4: 6.58346  Sterimol/L: 13.6405 
 
 Surface and Volume Properties
  Accessible surface: 523.249  Positive charged surface: 282.675  Negative charged surface: 240.574  Volume: 305.375
  Hydrophobic surface: 494.695  Hydrophilic surface: 28.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.