MMsINC Database Search


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MMsINC code: MMs01832359

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C20H22N2O2S/c1-15(16-9-5-4-6-10-16)21-25(23,24)20-14-8-11-17-18(20)12-7-13-19(17)22(2)3/h4-15,21H,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.845 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.12326	SlogP: 4.0408	Reactive groups: 0

Topological Properties
Globularity: 0.0971703	Sterimol/B1: 2.59122	Sterimol/B2: 3.74779	Sterimol/B3: 6.22276
Sterimol/B4: 6.38987	Sterimol/L: 17.5006

Surface and Volume Properties
Accessible surface: 590.577	Positive charged surface: 363.682	Negative charged surface: 222.603	Volume: 342.75
Hydrophobic surface: 507.877	Hydrophilic surface: 82.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.