MMsINC Database Search


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MMsINC code: MMs02005446

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1cc(ccc1OC)C(C)C

InChI:

InChI=1/C17H19NO5S/c1-11(2)12-7-8-15(23-3)16(10-12)24(21,22)18-14-6-4-5-13(9-14)17(19)20/h4-11,18H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0532 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -4.57086	SlogP: 3.3176	Reactive groups: 0

Topological Properties
Globularity: 0.173857	Sterimol/B1: 3.92969	Sterimol/B2: 4.76367	Sterimol/B3: 4.82458
Sterimol/B4: 5.18691	Sterimol/L: 14.7141

Surface and Volume Properties
Accessible surface: 549.321	Positive charged surface: 332.751	Negative charged surface: 216.571	Volume: 311
Hydrophobic surface: 332.602	Hydrophilic surface: 216.719

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

MMs02005447
IFLAB-ZINC03855901