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PUBCHEM-ZINC03615983

 MMsINC code: MMs03023089
Type: Neutral
Formula: C5H8N2O2S
SMILES:   S=C(N)CN1CCOC1=O
InChI:   InChI=1/C5H8N2O2S/c6-4(10)3-7-1-2-9-5(7)8/h1-3H2,(H2,6,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.197 g/mol  logS: -1.21473  SlogP: -0.2753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155971  Sterimol/B1: 2.29384  Sterimol/B2: 2.69454  Sterimol/B3: 4.51427
  Sterimol/B4: 5.02752  Sterimol/L: 10.0833 
 
 Surface and Volume Properties
  Accessible surface: 318.2  Positive charged surface: 211.775  Negative charged surface: 106.425  Volume: 137
  Hydrophobic surface: 130.171  Hydrophilic surface: 188.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.