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NCID-ZINC01615058

 MMsINC code: MMs02264821
Type: Tautomer
Formula: C5H10NS+
SMILES:   S=C1CC[NH2+]CC1
InChI:   InChI=1/C5H9NS/c7-5-1-3-6-4-2-5/h6H,1-4H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: -0.8304  SlogP: -0.2865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322542  Sterimol/B1: 2.57942  Sterimol/B2: 3.489  Sterimol/B3: 4.36844
  Sterimol/B4: 4.51237  Sterimol/L: 7.30523 
 
 Surface and Volume Properties
  Accessible surface: 292.152  Positive charged surface: 204.826  Negative charged surface: 87.3269  Volume: 120.875
  Hydrophobic surface: 161.912  Hydrophilic surface: 130.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02264820
NCID-ZINC01615058