MMsINC Database Search


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MMsINC code: MMs00936913

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1CNc1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O3S/c1-16-7-13-20(14-8-16)27(24,25)23-21-6-4-3-5-17(21)15-22-18-9-11-19(26-2)12-10-18/h3-14,22-23H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5838 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.13538	SlogP: 4.68292	Reactive groups: 0

Topological Properties
Globularity: 0.137219	Sterimol/B1: 2.23565	Sterimol/B2: 2.88319	Sterimol/B3: 6.68989
Sterimol/B4: 9.56001	Sterimol/L: 15.5717

Surface and Volume Properties
Accessible surface: 623.122	Positive charged surface: 372.798	Negative charged surface: 250.323	Volume: 363.125
Hydrophobic surface: 528.195	Hydrophilic surface: 94.927

Pharmacophoric Properties
Hydrogen bond donors: 2	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.