MMsINC Database Search


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MMsINC code: MMs00570901

Type: Neutral
Formula: C₂₀H₂₅NO₄S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccc(cc1)C(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C20H25NO4S/c1-20(2,3)17-11-9-16(10-12-17)18(13-19(22)23)21-26(24,25)14-15-7-5-4-6-8-15/h4-12,18,21H,13-14H2,1-3H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5231 kcal/mol

Physical Properties
Molecular Weight: 375.489 g/mol	logS: -4.83214	SlogP: 3.9814	Reactive groups: 0

Topological Properties
Globularity: 0.0925943	Sterimol/B1: 2.67611	Sterimol/B2: 4.43835	Sterimol/B3: 5.3699
Sterimol/B4: 6.7746	Sterimol/L: 17.8375

Surface and Volume Properties
Accessible surface: 636.473	Positive charged surface: 372.82	Negative charged surface: 263.652	Volume: 356.5
Hydrophobic surface: 437.429	Hydrophilic surface: 199.044

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00570902
CHEMBLOCK-ZINC04698454