MMsINC Database Search


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MMsINC code: MMs01262525

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(CC(=O)NCc1ccc(cc1)C)c1nc2c(ccc(OC)c2)c(c1)C

InChI:

InChI=1/C21H22N2O2S/c1-14-4-6-16(7-5-14)12-22-20(24)13-26-21-10-15(2)18-9-8-17(25-3)11-19(18)23-21/h4-11H,12-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2969 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.24477	SlogP: 4.53514	Reactive groups: 0

Topological Properties
Globularity: 0.0239368	Sterimol/B1: 3.6173	Sterimol/B2: 3.61832	Sterimol/B3: 4.59469
Sterimol/B4: 7.5037	Sterimol/L: 18.8685

Surface and Volume Properties
Accessible surface: 681.032	Positive charged surface: 426.955	Negative charged surface: 249.277	Volume: 360.75
Hydrophobic surface: 564.562	Hydrophilic surface: 116.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.