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PUBCHEM-ZINC06199921

 MMsINC code: MMs03607367
Type: Neutral
Formula: C6H10N2O2S
SMILES:   S1C(CN=C1NCC(O)=O)C
InChI:   InChI=1/C6H10N2O2S/c1-4-2-7-6(11-4)8-3-5(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=5.96476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.224 g/mol  logS: -1.37761  SlogP: 0.1519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510501  Sterimol/B1: 2.42197  Sterimol/B2: 3.04789  Sterimol/B3: 3.54726
  Sterimol/B4: 3.90375  Sterimol/L: 12.8078 
 
 Surface and Volume Properties
  Accessible surface: 363.005  Positive charged surface: 241.503  Negative charged surface: 121.502  Volume: 154.25
  Hydrophobic surface: 157.575  Hydrophilic surface: 205.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03607368
PUBCHEM-ZINC06199921