MMsINC Database Search


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MMsINC code: MMs00976379

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc(ccc1)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C20H22N2O4S/c1-14-4-3-5-17(12-14)21-20(24)9-11-27(25,26)18-6-7-19-16(13-18)8-10-22(19)15(2)23/h3-7,12-13H,8-11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2224 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.16517	SlogP: 2.70649	Reactive groups: 0

Topological Properties
Globularity: 0.0498604	Sterimol/B1: 3.27677	Sterimol/B2: 4.39693	Sterimol/B3: 5.13617
Sterimol/B4: 5.55104	Sterimol/L: 21.1967

Surface and Volume Properties
Accessible surface: 664.487	Positive charged surface: 396.264	Negative charged surface: 268.223	Volume: 355.5
Hydrophobic surface: 529.794	Hydrophilic surface: 134.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.