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ASINEX-ZINC01778468

 MMsINC code: MMs00257094
Type: Neutral
Formula: C15H21N3O2S
SMILES:   s1c2CC(CCc2c2c1ncnc2NCCOCCO)C
InChI:   InChI=1/C15H21N3O2S/c1-10-2-3-11-12(8-10)21-15-13(11)14(17-9-18-15)16-4-6-20-7-5-19/h9-10,19H,2-8H2,1H3,(H,16,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=56.8858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.418 g/mol  logS: -4.20452  SlogP: 2.23684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894508  Sterimol/B1: 2.26481  Sterimol/B2: 3.09014  Sterimol/B3: 4.3553
  Sterimol/B4: 9.92024  Sterimol/L: 13.1569 
 
 Surface and Volume Properties
  Accessible surface: 553.247  Positive charged surface: 423.315  Negative charged surface: 124.738  Volume: 290.5
  Hydrophobic surface: 393.808  Hydrophilic surface: 159.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.