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NCID-ZINC01604837

 MMsINC code: MMs02257206
Type: Neutral
Formula: C9H20N2S3
SMILES:   S(N(CC)CC)C(SN(CC)CC)=S
InChI:   InChI=1/C9H20N2S3/c1-5-10(6-2)13-9(12)14-11(7-3)8-4/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.471 g/mol  logS: -4.12543  SlogP: 3.2513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110646  Sterimol/B1: 2.14829  Sterimol/B2: 2.51246  Sterimol/B3: 4.86082
  Sterimol/B4: 5.51904  Sterimol/L: 14.309 
 
 Surface and Volume Properties
  Accessible surface: 466.599  Positive charged surface: 300.775  Negative charged surface: 165.824  Volume: 246.125
  Hydrophobic surface: 362.802  Hydrophilic surface: 103.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.