MMsINC Database Search


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MMsINC code: MMs00570899

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8848 kcal/mol

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

Topological Properties
Globularity: 0.0875294	Sterimol/B1: 2.73664	Sterimol/B2: 3.45428	Sterimol/B3: 4.51844
Sterimol/B4: 9.28919	Sterimol/L: 16.9142

Surface and Volume Properties
Accessible surface: 629.509	Positive charged surface: 375.671	Negative charged surface: 253.838	Volume: 357.125
Hydrophobic surface: 441.847	Hydrophilic surface: 187.662

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

MMs00570900
CHEMBLOCK-ZINC04698453