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ENAMINE-ZINC06851718

 MMsINC code: MMs01706505
Type: Neutral
Formula: C20H21N3O3S
SMILES:   S1(=O)(=O)N=C(N2CC(CCC2)C(=O)NCc2ccccc2)c2c1cccc2
InChI:   InChI=1/C20H21N3O3S/c24-20(21-13-15-7-2-1-3-8-15)16-9-6-12-23(14-16)19-17-10-4-5-11-18(17)27(25,26)22-19/h1-5,7-8,10-11,16H,6,9,12-14H2,(H,21,24)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.17057  SlogP: 2.4303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088195  Sterimol/B1: 3.40407  Sterimol/B2: 3.62067  Sterimol/B3: 5.47537
  Sterimol/B4: 5.81606  Sterimol/L: 18.0585 
 
 Surface and Volume Properties
  Accessible surface: 635.706  Positive charged surface: 357.453  Negative charged surface: 278.252  Volume: 348
  Hydrophobic surface: 481.806  Hydrophilic surface: 153.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.