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PUBCHEM-ZINC01852602

 MMsINC code: MMs02826505
Type: Neutral
Formula: C5H7NOS
SMILES:   S=C1N(C)C(=O)CC1
InChI:   InChI=1/C5H7NOS/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.36565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.183 g/mol  logS: -1.21039  SlogP: 0.566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106555  Sterimol/B1: 2.38468  Sterimol/B2: 2.51311  Sterimol/B3: 3.95711
  Sterimol/B4: 4.97852  Sterimol/L: 7.62732 
 
 Surface and Volume Properties
  Accessible surface: 289.206  Positive charged surface: 172.781  Negative charged surface: 116.425  Volume: 118.125
  Hydrophobic surface: 171.591  Hydrophilic surface: 117.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.