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PUBCHEM-ZINC05822022

 MMsINC code: MMs03401058
Type: Neutral
Formula: C10H22N2O3S
SMILES:   S(=O)(=[NH])(C(CCCC)C)CCC(N)C(O)=O
InChI:   InChI=1/C10H22N2O3S/c1-3-4-5-8(2)16(12,15)7-6-9(11)10(13)14/h8-9,12H,3-7,11H2,1-2H3,(H,13,14)/t8-,9+,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.363 g/mol  logS: -1.60672  SlogP: 0.8494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923413  Sterimol/B1: 2.227  Sterimol/B2: 3.64915  Sterimol/B3: 3.9593
  Sterimol/B4: 6.91351  Sterimol/L: 14.9279 
 
 Surface and Volume Properties
  Accessible surface: 489.801  Positive charged surface: 329.268  Negative charged surface: 160.533  Volume: 242.5
  Hydrophobic surface: 248.403  Hydrophilic surface: 241.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.