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CHEMBRIDGE-ZINC01204688

 MMsINC code: MMs00687460
Type: Ionized
Formula: C4H10NOS+
SMILES:   S1CC([NH3+])C(O)C1
InChI:   InChI=1/C4H9NOS/c5-3-1-7-2-4(3)6/h3-4,6H,1-2,5H2/p+1/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.196 g/mol  logS: -0.19569  SlogP: -1.2954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216369  Sterimol/B1: 2.73659  Sterimol/B2: 2.82237  Sterimol/B3: 3.05804
  Sterimol/B4: 5.06463  Sterimol/L: 8.02035 
 
 Surface and Volume Properties
  Accessible surface: 279.768  Positive charged surface: 214.673  Negative charged surface: 65.0949  Volume: 112.875
  Hydrophobic surface: 122.668  Hydrophilic surface: 157.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00687459
CHEMBRIDGE-ZINC01204688