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COMGENEX-ZINC04573854

 MMsINC code: MMs01148463
Type: Neutral
Formula: C16H20ClN3O2S
SMILES:   ClCC(=O)N1CCN(CC1C)C(=O)c1n(c2sccc2c1)CC
InChI:   InChI=1/C16H20ClN3O2S/c1-3-19-13(8-12-4-7-23-16(12)19)15(22)18-5-6-20(11(2)10-18)14(21)9-17/h4,7-8,11H,3,5-6,9-10H2,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=145.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.874 g/mol  logS: -3.81522  SlogP: 2.9008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0889191  Sterimol/B1: 2.05922  Sterimol/B2: 2.49857  Sterimol/B3: 5.14615
  Sterimol/B4: 7.47521  Sterimol/L: 15.7957 
 
 Surface and Volume Properties
  Accessible surface: 563.426  Positive charged surface: 316.812  Negative charged surface: 240.549  Volume: 317.75
  Hydrophobic surface: 407.972  Hydrophilic surface: 155.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.