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ASINEX-ZINC02057715

 MMsINC code: MMs00261623
Type: Neutral
Formula: C11H18N2OS
SMILES:   s1ccnc1NC(=O)C(CCCC)CC
InChI:   InChI=1/C11H18N2OS/c1-3-5-6-9(4-2)10(14)13-11-12-7-8-15-11/h7-9H,3-6H2,1-2H3,(H,12,13,14)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -3.53012  SlogP: 3.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616414  Sterimol/B1: 2.20486  Sterimol/B2: 2.55663  Sterimol/B3: 3.34109
  Sterimol/B4: 8.62398  Sterimol/L: 13.8183 
 
 Surface and Volume Properties
  Accessible surface: 466.878  Positive charged surface: 323.894  Negative charged surface: 142.984  Volume: 228
  Hydrophobic surface: 366.312  Hydrophilic surface: 100.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.