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NCID-ZINC04706593

MMsINC code: MMs02395153

Type: Neutral
Formula: C3H9NS
SMILES:   SCCCN
InChI:   InChI=1/C3H9NS/c4-2-1-3-5/h5H,1-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-0.611973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 91.178 g/mol  logS: -0.47213  SlogP: 0.265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0952291  Sterimol/B1: 2.4804  Sterimol/B2: 2.52306  Sterimol/B3: 2.68501
  Sterimol/B4: 3.2193  Sterimol/L: 9.62601 
 
 Surface and Volume Properties
  Accessible surface: 267.821  Positive charged surface: 194.684  Negative charged surface: 73.1364  Volume: 97.875
  Hydrophobic surface: 146.711  Hydrophilic surface: 121.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02395154
NCID-ZINC04706593