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NCID-ZINC01620252

 MMsINC code: MMs02268500
Type: Neutral
Formula: C9H12N2O3S
SMILES:   s1cc(nc1C1OC(CC1)CO)C(=O)N
InChI:   InChI=1/C9H12N2O3S/c10-8(13)6-4-15-9(11-6)7-2-1-5(3-12)14-7/h4-5,7,12H,1-3H2,(H2,10,13)/t5-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -0.95741  SlogP: 0.5499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891302  Sterimol/B1: 2.21523  Sterimol/B2: 2.41161  Sterimol/B3: 4.23258
  Sterimol/B4: 5.43506  Sterimol/L: 13.314 
 
 Surface and Volume Properties
  Accessible surface: 427.509  Positive charged surface: 278.087  Negative charged surface: 149.422  Volume: 195.625
  Hydrophobic surface: 248.442  Hydrophilic surface: 179.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.