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ASINEX-ZINC00132352

 MMsINC code: MMs00080406
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)N1CCCCC1)C2=O)C
InChI:   InChI=1/C18H23N3O2S/c1-12-5-6-13-14(9-12)24-17-16(13)18(23)21(11-19-17)10-15(22)20-7-3-2-4-8-20/h11-12H,2-10H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=34.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.37151  SlogP: 3.00094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050901  Sterimol/B1: 2.66173  Sterimol/B2: 3.40629  Sterimol/B3: 3.71682
  Sterimol/B4: 6.07569  Sterimol/L: 18.1985 
 
 Surface and Volume Properties
  Accessible surface: 588.083  Positive charged surface: 421.929  Negative charged surface: 166.153  Volume: 328.625
  Hydrophobic surface: 475.752  Hydrophilic surface: 112.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.