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CHEMBLOCK-ZINC02999450

 MMsINC code: MMs00534877
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCCCCc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H26N2O3S/c24-21(22-16-8-7-12-18-10-3-1-4-11-18)20-15-9-17-23(20)27(25,26)19-13-5-2-6-14-19/h1-6,10-11,13-14,20H,7-9,12,15-17H2,(H,22,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.56975  SlogP: 2.97877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408117  Sterimol/B1: 3.70494  Sterimol/B2: 4.35404  Sterimol/B3: 4.38799
  Sterimol/B4: 6.32753  Sterimol/L: 21.0597 
 
 Surface and Volume Properties
  Accessible surface: 687.231  Positive charged surface: 426.89  Negative charged surface: 260.34  Volume: 376.25
  Hydrophobic surface: 611.602  Hydrophilic surface: 75.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.