MMsINC Database Search


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MMsINC code: MMs01973640

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1ccc(cc1C)C

InChI:

InChI=1/C17H19NO4S/c1-12-8-9-16(13(2)10-12)23(21,22)18-15(11-17(19)20)14-6-4-3-5-7-14/h3-10,15,18H,11H2,1-2H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5624 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.50291	SlogP: 2.89324	Reactive groups: 0

Topological Properties
Globularity: 0.0965687	Sterimol/B1: 2.4124	Sterimol/B2: 3.64268	Sterimol/B3: 3.72757
Sterimol/B4: 6.36012	Sterimol/L: 16.1327

Surface and Volume Properties
Accessible surface: 532.801	Positive charged surface: 292.549	Negative charged surface: 240.252	Volume: 303.375
Hydrophobic surface: 421.759	Hydrophilic surface: 111.042

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

MMs01973641
IFLAB-ZINC00096976