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NCID-ZINC01623382

MMsINC code: MMs02270720

Type: Neutral
Formula: C4H11NS2
SMILES:   S(SCC)CCN
InChI:   InChI=1/C4H11NS2/c1-2-6-7-4-3-5/h2-5H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-0.166132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.271 g/mol  logS: -1.70479  SlogP: 1.3464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0886223  Sterimol/B1: 2.55952  Sterimol/B2: 3.4056  Sterimol/B3: 3.45574
  Sterimol/B4: 3.6091  Sterimol/L: 10.9054 
 
 Surface and Volume Properties
  Accessible surface: 323.951  Positive charged surface: 219.774  Negative charged surface: 104.177  Volume: 134.5
  Hydrophobic surface: 166.705  Hydrophilic surface: 157.246
 
 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


MMs02270721
NCID-ZINC01623382