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ASINEX-ZINC04476160

 MMsINC code: MMs00339823
Type: Neutral
Formula: C9H14N2O3S
SMILES:   S1CC(=O)N=C1NCCCCCC(O)=O
InChI:   InChI=1/C9H14N2O3S/c12-7-6-15-9(11-7)10-5-3-1-2-4-8(13)14/h1-6H2,(H,13,14)(H,10,11,12)

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Potential Energy
Epot(MMFF94)=-10.1913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.288 g/mol  logS: -1.92494  SlogP: 0.8504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205169  Sterimol/B1: 2.38267  Sterimol/B2: 2.38344  Sterimol/B3: 3.57184
  Sterimol/B4: 4.10391  Sterimol/L: 16.6274 
 
 Surface and Volume Properties
  Accessible surface: 463.605  Positive charged surface: 302.064  Negative charged surface: 161.54  Volume: 208.25
  Hydrophobic surface: 217.457  Hydrophilic surface: 246.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00339824
ASINEX-ZINC04476160