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ENAMINE-ZINC02627739

 MMsINC code: MMs01260024
Type: Neutral
Formula: C17H16ClN3OS2
SMILES:   Clc1cc(ccc1)C(=O)C(Sc1nnc(n1CC)-c1sccc1)C
InChI:   InChI=1/C17H16ClN3OS2/c1-3-21-16(14-8-5-9-23-14)19-20-17(21)24-11(2)15(22)12-6-4-7-13(18)10-12/h4-11H,3H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=66.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.92 g/mol  logS: -7.2967  SlogP: 5.3098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044987  Sterimol/B1: 2.48349  Sterimol/B2: 2.71304  Sterimol/B3: 5.19057
  Sterimol/B4: 7.67797  Sterimol/L: 18.5024 
 
 Surface and Volume Properties
  Accessible surface: 606.659  Positive charged surface: 276.871  Negative charged surface: 329.788  Volume: 333.875
  Hydrophobic surface: 482.901  Hydrophilic surface: 123.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.