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ENAMINE-ZINC03472607

 MMsINC code: MMs01461931
Type: Neutral
Formula: C14H16ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)N2CCCC2)n1N
InChI:   InChI=1/C14H16ClN5OS/c15-11-5-3-4-10(8-11)13-17-18-14(20(13)16)22-9-12(21)19-6-1-2-7-19/h3-5,8H,1-2,6-7,9,16H2

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Potential Energy
Epot(MMFF94)=61.5651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.835 g/mol  logS: -5.62536  SlogP: 2.0268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131052  Sterimol/B1: 2.36664  Sterimol/B2: 2.4411  Sterimol/B3: 3.33328
  Sterimol/B4: 5.93465  Sterimol/L: 18.7169 
 
 Surface and Volume Properties
  Accessible surface: 576.072  Positive charged surface: 331.549  Negative charged surface: 244.523  Volume: 297.625
  Hydrophobic surface: 419.56  Hydrophilic surface: 156.512
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.