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NCID-ZINC01762897

 MMsINC code: MMs02368241
Type: Ionized
Formula: C5H14NOS2+
SMILES:   S(CC([NH3+])CO)CSC
InChI:   InChI=1/C5H13NOS2/c1-8-4-9-3-5(6)2-7/h5,7H,2-4,6H2,1H3/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.305 g/mol  logS: -0.74423  SlogP: -0.3571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102265  Sterimol/B1: 2.38018  Sterimol/B2: 2.7516  Sterimol/B3: 3.86283
  Sterimol/B4: 3.93523  Sterimol/L: 12.2427 
 
 Surface and Volume Properties
  Accessible surface: 371.675  Positive charged surface: 269.124  Negative charged surface: 102.551  Volume: 161.875
  Hydrophobic surface: 197.328  Hydrophilic surface: 174.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02368240
NCID-ZINC01762897