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NCID-ZINC05045693

 MMsINC code: MMs02431248
Type: Neutral
Formula: C7H9NO2S
SMILES:   S=C1OC(CN1)COCC#C
InChI:   InChI=1/C7H9NO2S/c1-2-3-9-5-6-4-8-7(11)10-6/h1,6H,3-5H2,(H,8,11)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.22 g/mol  logS: -2.28502  SlogP: -0.090492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734146  Sterimol/B1: 2.81714  Sterimol/B2: 3.43863  Sterimol/B3: 4.06018
  Sterimol/B4: 4.36802  Sterimol/L: 12.5209 
 
 Surface and Volume Properties
  Accessible surface: 389.779  Positive charged surface: 204.845  Negative charged surface: 184.934  Volume: 161.125
  Hydrophobic surface: 217.193  Hydrophilic surface: 172.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.