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NANOSIN-ZINC04428077

 MMsINC code: MMs02207422
Type: Neutral
Formula: C14H27N3O4S
SMILES:   S(=O)(=O)(N(CCCCC)C(=O)NC(=O)NC1CCCCC1)C
InChI:   InChI=1/C14H27N3O4S/c1-3-4-8-11-17(22(2,20)21)14(19)16-13(18)15-12-9-6-5-7-10-12/h12H,3-11H2,1-2H3,(H2,15,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.453 g/mol  logS: -2.98052  SlogP: 2.1901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847514  Sterimol/B1: 2.13418  Sterimol/B2: 3.62845  Sterimol/B3: 4.04933
  Sterimol/B4: 10.0437  Sterimol/L: 15.2727 
 
 Surface and Volume Properties
  Accessible surface: 598.166  Positive charged surface: 417.856  Negative charged surface: 180.311  Volume: 313.5
  Hydrophobic surface: 442.138  Hydrophilic surface: 156.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.