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ENAMINE-ZINC03344474

 MMsINC code: MMs01385251
Type: Neutral
Formula: C17H16ClN3OS3
SMILES:   Clc1ccc(cc1)CSc1sc(nn1)NC(=O)CCCc1sccc1
InChI:   InChI=1/C17H16ClN3OS3/c18-13-8-6-12(7-9-13)11-24-17-21-20-16(25-17)19-15(22)5-1-3-14-4-2-10-23-14/h2,4,6-10H,1,3,5,11H2,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=48.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.986 g/mol  logS: -7.37024  SlogP: 5.77307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272157  Sterimol/B1: 2.44928  Sterimol/B2: 3.11808  Sterimol/B3: 4.38201
  Sterimol/B4: 7.15639  Sterimol/L: 23.185 
 
 Surface and Volume Properties
  Accessible surface: 681.362  Positive charged surface: 314.261  Negative charged surface: 367.101  Volume: 353.125
  Hydrophobic surface: 547.734  Hydrophilic surface: 133.628
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.