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ENAMINE-ZINC03499037

 MMsINC code: MMs01475661
Type: Neutral
Formula: C21H24N3O3S+
SMILES:   S(C(C(=O)Nc1ccc(cc1)C(=O)C)C)c1[nH+]c2c(n1CCOC)cccc2
InChI:   InChI=1/C21H23N3O3S/c1-14(25)16-8-10-17(11-9-16)22-20(26)15(2)28-21-23-18-6-4-5-7-19(18)24(21)12-13-27-3/h4-11,15H,12-13H2,1-3H3,(H,22,26)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -6.07589  SlogP: 3.6901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346587  Sterimol/B1: 2.47759  Sterimol/B2: 5.38514  Sterimol/B3: 6.27144
  Sterimol/B4: 6.41646  Sterimol/L: 20.5626 
 
 Surface and Volume Properties
  Accessible surface: 693.956  Positive charged surface: 439.285  Negative charged surface: 254.671  Volume: 387.375
  Hydrophobic surface: 526.899  Hydrophilic surface: 167.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01475662
ENAMINE-ZINC03499037