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CHEMDIV-ZINC06750015

 MMsINC code: MMs01012783
Type: Neutral
Formula: C11H18N2O3S
SMILES:   S1CC(N(C(=O)C)C12CCN(CC2)C)C(O)=O
InChI:   InChI=1/C11H18N2O3S/c1-8(14)13-9(10(15)16)7-17-11(13)3-5-12(2)6-4-11/h9H,3-7H2,1-2H3,(H,15,16)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.342 g/mol  logS: -1.30727  SlogP: 0.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18785  Sterimol/B1: 2.31585  Sterimol/B2: 3.54623  Sterimol/B3: 3.7693
  Sterimol/B4: 7.21225  Sterimol/L: 12.0314 
 
 Surface and Volume Properties
  Accessible surface: 420.792  Positive charged surface: 314.109  Negative charged surface: 106.683  Volume: 228.5
  Hydrophobic surface: 308.057  Hydrophilic surface: 112.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.