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ENAMINE-ZINC06881334

 MMsINC code: MMs01709567
Type: Tautomer
Formula: C22H35N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)NC1CCCCC1C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C22H35N3O3S/c1-16-13-18(3)22(19(4)14-16)29(27,28)25-11-9-24(10-12-25)15-21(26)23-20-8-6-5-7-17(20)2/h13-14,17,20H,5-12,15H2,1-4H3,(H,23,26)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.606 g/mol  logS: -3.98551  SlogP: 2.61306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771063  Sterimol/B1: 2.53101  Sterimol/B2: 3.74398  Sterimol/B3: 5.58811
  Sterimol/B4: 6.58367  Sterimol/L: 19.6737 
 
 Surface and Volume Properties
  Accessible surface: 696.114  Positive charged surface: 496.759  Negative charged surface: 199.355  Volume: 410.25
  Hydrophobic surface: 614.569  Hydrophilic surface: 81.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01709566
ENAMINE-ZINC06881334