MMsINC Database Search


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MMsINC code: MMs02066389

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCn2c(ccc2)C1c1ccccc1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C21H22N2O3S/c1-16-15-18(10-11-20(16)26-2)27(24,25)23-14-13-22-12-6-9-19(22)21(23)17-7-4-3-5-8-17/h3-12,15,21H,13-14H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5512 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -3.68408	SlogP: 3.96092	Reactive groups: 0

Topological Properties
Globularity: 0.0992767	Sterimol/B1: 2.70412	Sterimol/B2: 4.25643	Sterimol/B3: 5.20181
Sterimol/B4: 7.36625	Sterimol/L: 16.3988

Surface and Volume Properties
Accessible surface: 590.332	Positive charged surface: 385.446	Negative charged surface: 204.886	Volume: 355.75
Hydrophobic surface: 531.024	Hydrophilic surface: 59.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.