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ENAMINE-ZINC02622577

 MMsINC code: MMs01256386
Type: Neutral
Formula: C17H26N2O3S2
SMILES:   s1c(ccc1S(=O)(=O)N1CCCC1)CC(=O)NC1CCCCCC1
InChI:   InChI=1/C17H26N2O3S2/c20-16(18-14-7-3-1-2-4-8-14)13-15-9-10-17(23-15)24(21,22)19-11-5-6-12-19/h9-10,14H,1-8,11-13H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.538 g/mol  logS: -4.16271  SlogP: 2.91407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497355  Sterimol/B1: 2.78583  Sterimol/B2: 3.00141  Sterimol/B3: 4.94127
  Sterimol/B4: 5.73738  Sterimol/L: 19.0287 
 
 Surface and Volume Properties
  Accessible surface: 629.517  Positive charged surface: 430.898  Negative charged surface: 198.619  Volume: 344.125
  Hydrophobic surface: 534.702  Hydrophilic surface: 94.815
 
 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: no related molecules available.