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NCID-ZINC01589468

 MMsINC code: MMs02244757
Type: Neutral
Formula: C7H10N2O3S
SMILES:   s1cc(nc1COCCO)C(=O)N
InChI:   InChI=1/C7H10N2O3S/c8-7(11)5-4-13-6(9-5)3-12-2-1-10/h4,10H,1-3H2,(H2,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.234 g/mol  logS: -0.40503  SlogP: 0.0173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965813  Sterimol/B1: 2.79005  Sterimol/B2: 3.11222  Sterimol/B3: 3.81121
  Sterimol/B4: 5.4068  Sterimol/L: 12.8866 
 
 Surface and Volume Properties
  Accessible surface: 408.714  Positive charged surface: 266.815  Negative charged surface: 141.9  Volume: 176.25
  Hydrophobic surface: 226.397  Hydrophilic surface: 182.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.