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NCID-ZINC01615058

MMsINC code: MMs02264820

Type: Neutral
Formula: C5H9NS
SMILES:   S=C1CCNCC1
InChI:   InChI=1/C5H9NS/c7-5-1-3-6-4-2-5/h6H,1-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=9.32407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.2 g/mol  logS: -0.85479  SlogP: 0.7397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264627  Sterimol/B1: 2.56461  Sterimol/B2: 3.48588  Sterimol/B3: 4.38203
  Sterimol/B4: 4.41625  Sterimol/L: 7.23175 
 
 Surface and Volume Properties
  Accessible surface: 282.862  Positive charged surface: 189.302  Negative charged surface: 93.5596  Volume: 116.125
  Hydrophobic surface: 180.571  Hydrophilic surface: 102.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02264821
NCID-ZINC01615058