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PUBCHEM-ZINC02046575

 MMsINC code: MMs02865051
Type: Neutral
Formula: C9H12N2O2S
SMILES:   S(CC(N)C(O)=O)c1ccccc1N
InChI:   InChI=1/C9H12N2O2S/c10-6-3-1-2-4-8(6)14-5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -1.81436  SlogP: 0.7728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488774  Sterimol/B1: 2.87896  Sterimol/B2: 3.085  Sterimol/B3: 3.15957
  Sterimol/B4: 5.45242  Sterimol/L: 12.4426 
 
 Surface and Volume Properties
  Accessible surface: 411.808  Positive charged surface: 246.528  Negative charged surface: 165.28  Volume: 193.25
  Hydrophobic surface: 192.147  Hydrophilic surface: 219.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.