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ENAMINE-ZINC01463527

 MMsINC code: MMs01240826
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)N(Cc1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H26N2O3S/c1-17-11-13-19(14-12-17)27(25,26)23-15-7-6-10-20(23)21(24)22(2)16-18-8-4-3-5-9-18/h3-5,8-9,11-14,20H,6-7,10,15-16H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.36099  SlogP: 3.46322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163167  Sterimol/B1: 2.10493  Sterimol/B2: 4.14966  Sterimol/B3: 4.9781
  Sterimol/B4: 9.19304  Sterimol/L: 15.2684 
 
 Surface and Volume Properties
  Accessible surface: 611.067  Positive charged surface: 397.262  Negative charged surface: 213.805  Volume: 371.375
  Hydrophobic surface: 560.577  Hydrophilic surface: 50.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.