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PUBCHEM-ZINC02046864

 MMsINC code: MMs02865158
Type: Neutral
Formula: C6H10N2OS
SMILES:   s1ccnc1C(N)C(O)C
InChI:   InChI=1/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.225 g/mol  logS: 0.12408  SlogP: 0.6192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168627  Sterimol/B1: 2.61482  Sterimol/B2: 3.13429  Sterimol/B3: 3.86167
  Sterimol/B4: 4.00838  Sterimol/L: 10.5665 
 
 Surface and Volume Properties
  Accessible surface: 337.417  Positive charged surface: 229.634  Negative charged surface: 107.783  Volume: 147.125
  Hydrophobic surface: 218.987  Hydrophilic surface: 118.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.