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PUBCHEM-ZINC06482500

 MMsINC code: MMs03758856
Type: Neutral
Formula: C6H13N2O2S-
SMILES:   S(CC([NH-])C(OC)=O)CCN
InChI:   InChI=1/C6H13N2O2S/c1-10-6(9)5(8)4-11-3-2-7/h5,8H,2-4,7H2,1H3/q-1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.248 g/mol  logS: -0.3977  SlogP: -0.4972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418733  Sterimol/B1: 2.37559  Sterimol/B2: 2.78711  Sterimol/B3: 3.09061
  Sterimol/B4: 5.58142  Sterimol/L: 13.9463 
 
 Surface and Volume Properties
  Accessible surface: 399.787  Positive charged surface: 300.685  Negative charged surface: 99.1018  Volume: 169.75
  Hydrophobic surface: 222.482  Hydrophilic surface: 177.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  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.