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ENAMINE-ZINC03294870

 MMsINC code: MMs01355299
Type: Neutral
Formula: C15H21N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCCCC2CC)n1N
InChI:   InChI=1/C15H21N5OS2/c1-2-11-6-3-4-8-19(11)13(21)10-23-15-18-17-14(20(15)16)12-7-5-9-22-12/h5,7,9,11H,2-4,6,8,10,16H2,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=82.5189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.499 g/mol  logS: -5.24437  SlogP: 2.6036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197693  Sterimol/B1: 2.55065  Sterimol/B2: 2.90622  Sterimol/B3: 3.45052
  Sterimol/B4: 7.30223  Sterimol/L: 18.4678 
 
 Surface and Volume Properties
  Accessible surface: 597.524  Positive charged surface: 366.275  Negative charged surface: 231.248  Volume: 323.125
  Hydrophobic surface: 429.92  Hydrophilic surface: 167.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.