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PUBCHEM-ZINC05591585

 MMsINC code: MMs03316132
Type: Neutral
Formula: C9H23N3O2S
SMILES:   S(=O)(=O)(N(C)C)NCCCN(CC)CC
InChI:   InChI=1/C9H23N3O2S/c1-5-12(6-2)9-7-8-10-15(13,14)11(3)4/h10H,5-9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.368 g/mol  logS: 0.07405  SlogP: 0.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775065  Sterimol/B1: 2.32122  Sterimol/B2: 2.86256  Sterimol/B3: 4.14225
  Sterimol/B4: 6.52861  Sterimol/L: 14.294 
 
 Surface and Volume Properties
  Accessible surface: 490.236  Positive charged surface: 383.856  Negative charged surface: 106.38  Volume: 237.75
  Hydrophobic surface: 363.419  Hydrophilic surface: 126.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03316133
PUBCHEM-ZINC05591585