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ASINEX-ZINC00856426

 MMsINC code: MMs00195266
Type: Neutral
Formula: C18H16IN3O2S
SMILES:   Ic1cc(C)c(NC(=O)CSc2oc(nn2)-c2cc(ccc2)C)cc1
InChI:   InChI=1/C18H16IN3O2S/c1-11-4-3-5-13(8-11)17-21-22-18(24-17)25-10-16(23)20-15-7-6-14(19)9-12(15)2/h3-9H,10H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.315 g/mol  logS: -8.59739  SlogP: 4.68884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00740995  Sterimol/B1: 2.55127  Sterimol/B2: 2.68849  Sterimol/B3: 3.05779
  Sterimol/B4: 5.97692  Sterimol/L: 22.5085 
 
 Surface and Volume Properties
  Accessible surface: 665.894  Positive charged surface: 307.196  Negative charged surface: 358.697  Volume: 347.25
  Hydrophobic surface: 526.155  Hydrophilic surface: 139.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.