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ENAMINE-ZINC06879140

 MMsINC code: MMs01708229
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S1(=O)(=O)N=C(N2CC(CCC2)C(=O)NCc2ccccc2C)c2c1cccc2
InChI:   InChI=1/C21H23N3O3S/c1-15-7-2-3-8-16(15)13-22-21(25)17-9-6-12-24(14-17)20-18-10-4-5-11-19(18)28(26,27)23-20/h2-5,7-8,10-11,17H,6,9,12-14H2,1H3,(H,22,25)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.64449  SlogP: 2.73872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103677  Sterimol/B1: 2.94889  Sterimol/B2: 3.21423  Sterimol/B3: 5.51314
  Sterimol/B4: 6.75814  Sterimol/L: 18.0015 
 
 Surface and Volume Properties
  Accessible surface: 655.461  Positive charged surface: 364.864  Negative charged surface: 290.597  Volume: 365.375
  Hydrophobic surface: 507.409  Hydrophilic surface: 148.052
 
 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.