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ASINEX-ZINC04386697

 MMsINC code: MMs00331352
Type: Neutral
Formula: C11H17N3OS
SMILES:   S(CC(=O)NC1CCCC1)c1nccn1C
InChI:   InChI=1/C11H17N3OS/c1-14-7-6-12-11(14)16-8-10(15)13-9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=25.0308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.343 g/mol  logS: -2.63474  SlogP: 1.9302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450892  Sterimol/B1: 2.0942  Sterimol/B2: 3.48038  Sterimol/B3: 3.5195
  Sterimol/B4: 6.0629  Sterimol/L: 15.5343 
 
 Surface and Volume Properties
  Accessible surface: 485.189  Positive charged surface: 368.699  Negative charged surface: 116.49  Volume: 236.75
  Hydrophobic surface: 380.068  Hydrophilic surface: 105.121
 
 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: no related molecules available.