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COMGENEX-ZINC04586019

 MMsINC code: MMs01149028
Type: Neutral
Formula: C11H18N2O3S
SMILES:   s1cc(nc1CNCCCOC)C(OCC)=O
InChI:   InChI=1/C11H18N2O3S/c1-3-16-11(14)9-8-17-10(13-9)7-12-5-4-6-15-2/h8,12H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.342 g/mol  logS: -1.0331  SlogP: 1.7123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034239  Sterimol/B1: 2.01417  Sterimol/B2: 2.98143  Sterimol/B3: 3.15504
  Sterimol/B4: 8.16302  Sterimol/L: 16.9551 
 
 Surface and Volume Properties
  Accessible surface: 545.515  Positive charged surface: 398.772  Negative charged surface: 146.743  Volume: 248
  Hydrophobic surface: 435.619  Hydrophilic surface: 109.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01149029
COMGENEX-ZINC04586019