MMsINC Database Search


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MMsINC code: MMs00538417

Type: Ionized
Formula: C₂₀H₂₄NO₄S-

SMILES:

S(=O)(=O)(NCC(CC(=O)[O-])c1ccccc1)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C20H25NO4S/c1-13-10-14(2)16(4)20(15(13)3)26(24,25)21-12-18(11-19(22)23)17-8-6-5-7-9-17/h5-10,18,21H,11-12H2,1-4H3,(H,22,23)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3718 kcal/mol

Physical Properties
Molecular Weight: 374.481 g/mol	logS: -4.33378	SlogP: 2.12238	Reactive groups: 0

Topological Properties
Globularity: 0.150212	Sterimol/B1: 1.9847	Sterimol/B2: 3.72112	Sterimol/B3: 5.23982
Sterimol/B4: 8.31813	Sterimol/L: 14.9584

Surface and Volume Properties
Accessible surface: 623.047	Positive charged surface: 326.773	Negative charged surface: 296.274	Volume: 360.75
Hydrophobic surface: 473.401	Hydrophilic surface: 149.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00538416
CHEMBLOCK-ZINC03623211