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IBS-ZINC01750909

 MMsINC code: MMs01772644
Type: Neutral
Formula: C15H17ClN2OS
SMILES:   Clc1cc(ccc1)Cc1sc(nc1)NC(=O)CCCC
InChI:   InChI=1/C15H17ClN2OS/c1-2-3-7-14(19)18-15-17-10-13(20-15)9-11-5-4-6-12(16)8-11/h4-6,8,10H,2-3,7,9H2,1H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.833 g/mol  logS: -4.98805  SlogP: 4.51597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608814  Sterimol/B1: 3.89911  Sterimol/B2: 4.08258  Sterimol/B3: 4.37023
  Sterimol/B4: 5.24177  Sterimol/L: 17.673 
 
 Surface and Volume Properties
  Accessible surface: 567.508  Positive charged surface: 335.73  Negative charged surface: 231.778  Volume: 289.125
  Hydrophobic surface: 479.006  Hydrophilic surface: 88.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.