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ENAMINE-ZINC03249224

 MMsINC code: MMs01329626
Type: Neutral
Formula: C16H20ClN3O2S
SMILES:   Clc1ccc(SC=2C(=O)N(CCC)C(=O)N(CCC)C=2N)cc1
InChI:   InChI=1/C16H20ClN3O2S/c1-3-9-19-14(18)13(15(21)20(10-4-2)16(19)22)23-12-7-5-11(17)6-8-12/h5-8H,3-4,9-10,18H2,1-2H3

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Potential Energy
Epot(MMFF94)=32.1715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.874 g/mol  logS: -4.92073  SlogP: 3.6441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905403  Sterimol/B1: 3.41699  Sterimol/B2: 3.55337  Sterimol/B3: 4.19774
  Sterimol/B4: 8.14094  Sterimol/L: 16.2205 
 
 Surface and Volume Properties
  Accessible surface: 583.068  Positive charged surface: 330.33  Negative charged surface: 252.738  Volume: 321.375
  Hydrophobic surface: 422.459  Hydrophilic surface: 160.609
 
 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.