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ENAMINE-ZINC03534742

 MMsINC code: MMs01495633
Type: Neutral
Formula: C17H17ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N2CCCC2=O)n1CC=C
InChI:   InChI=1/C17H17ClN4O2S/c1-2-9-22-16(12-5-7-13(18)8-6-12)19-20-17(22)25-11-15(24)21-10-3-4-14(21)23/h2,5-8H,1,3-4,9-11H2

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Potential Energy
Epot(MMFF94)=60.8416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.868 g/mol  logS: -6.10313  SlogP: 3.292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186736  Sterimol/B1: 2.09918  Sterimol/B2: 2.45269  Sterimol/B3: 3.45256
  Sterimol/B4: 8.60307  Sterimol/L: 19.9325 
 
 Surface and Volume Properties
  Accessible surface: 618.914  Positive charged surface: 331.479  Negative charged surface: 287.435  Volume: 332.875
  Hydrophobic surface: 436.92  Hydrophilic surface: 181.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.