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ENAMINE-ZINC05943561

 MMsINC code: MMs01648259
Type: Neutral
Formula: C16H20ClN3O2S
SMILES:   Clc1ccc(cc1)CNC(=O)CC1S\C(\NC1=O)=N\C(CC)C
InChI:   InChI=1/C16H20ClN3O2S/c1-3-10(2)19-16-20-15(22)13(23-16)8-14(21)18-9-11-4-6-12(17)7-5-11/h4-7,10,13H,3,8-9H2,1-2H3,(H,18,21)(H,19,20,22)/t10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.874 g/mol  logS: -4.85474  SlogP: 2.9988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039071  Sterimol/B1: 2.6918  Sterimol/B2: 2.79973  Sterimol/B3: 4.77242
  Sterimol/B4: 5.54479  Sterimol/L: 19.8214 
 
 Surface and Volume Properties
  Accessible surface: 628.547  Positive charged surface: 344.031  Negative charged surface: 284.516  Volume: 326.5
  Hydrophobic surface: 436.405  Hydrophilic surface: 192.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.