MMsINC Database Search


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MMsINC code: MMs02066509

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCn2c(ccc2)C1c1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O4S/c1-26-17-7-5-16(6-8-17)21-20-4-3-13-22(20)14-15-23(21)28(24,25)19-11-9-18(27-2)10-12-19/h3-13,21H,14-15H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7003 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -3.57399	SlogP: 3.6611	Reactive groups: 0

Topological Properties
Globularity: 0.144732	Sterimol/B1: 2.40543	Sterimol/B2: 4.45568	Sterimol/B3: 5.11783
Sterimol/B4: 7.72683	Sterimol/L: 18.6684

Surface and Volume Properties
Accessible surface: 637.658	Positive charged surface: 411.094	Negative charged surface: 226.564	Volume: 365.625
Hydrophobic surface: 544.596	Hydrophilic surface: 93.062

Pharmacophoric Properties
Hydrogen bond donors: 0	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.