MMsINC Database Search


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MMsINC code: MMs01016803

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)NCC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O3S/c1-14(2)13-21-20(23)17-6-9-19-16(12-17)10-11-22(19)26(24,25)18-7-4-15(3)5-8-18/h4-9,12,14H,10-11,13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.744 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.65697	SlogP: 3.13219	Reactive groups: 0

Topological Properties
Globularity: 0.0650625	Sterimol/B1: 2.16023	Sterimol/B2: 2.27603	Sterimol/B3: 5.74985
Sterimol/B4: 9.20832	Sterimol/L: 17.731

Surface and Volume Properties
Accessible surface: 643.976	Positive charged surface: 390.101	Negative charged surface: 253.875	Volume: 357.125
Hydrophobic surface: 510.052	Hydrophilic surface: 133.924

Pharmacophoric Properties
Hydrogen bond donors: 1	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.