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ASINEX-ZINC04476149

 MMsINC code: MMs00339807
Type: Neutral
Formula: C11H16N2OS
SMILES:   s1cccc1C(=O)NCCN1CCCC1
InChI:   InChI=1/C11H16N2OS/c14-11(10-4-3-9-15-10)12-5-8-13-6-1-2-7-13/h3-4,9H,1-2,5-8H2,(H,12,14)

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Potential Energy
Epot(MMFF94)=23.0938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.328 g/mol  logS: -1.78795  SlogP: 1.5737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340473  Sterimol/B1: 2.96369  Sterimol/B2: 3.09164  Sterimol/B3: 3.5058
  Sterimol/B4: 3.76112  Sterimol/L: 15.4072 
 
 Surface and Volume Properties
  Accessible surface: 459.164  Positive charged surface: 296.094  Negative charged surface: 163.07  Volume: 219.75
  Hydrophobic surface: 409.507  Hydrophilic surface: 49.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00339808
ASINEX-ZINC04476149