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ASINEX-ZINC02272322

 MMsINC code: MMs00267055
Type: Neutral
Formula: C9H12N2O2S
SMILES:   s1c2c(CCN(C2)C)c(C(O)=O)c1N
InChI:   InChI=1/C9H12N2O2S/c1-11-3-2-5-6(4-11)14-8(10)7(5)9(12)13/h2-4,10H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -1.24841  SlogP: 1.28277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532057  Sterimol/B1: 2.88497  Sterimol/B2: 3.09546  Sterimol/B3: 4.00198
  Sterimol/B4: 4.42006  Sterimol/L: 11.4013 
 
 Surface and Volume Properties
  Accessible surface: 394.326  Positive charged surface: 273.471  Negative charged surface: 120.855  Volume: 190.125
  Hydrophobic surface: 242.07  Hydrophilic surface: 152.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.