MMsINC Database Search


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MMsINC code: MMs02599070

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(ccc1CC)CC

InChI:

InChI=1/C17H19NO4S/c1-3-12-9-10-13(4-2)16(11-12)23(21,22)18-15-8-6-5-7-14(15)17(19)20/h5-11,18H,3-4H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5379 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -4.68095	SlogP: 3.31034	Reactive groups: 0

Topological Properties
Globularity: 0.145395	Sterimol/B1: 3.20969	Sterimol/B2: 3.61872	Sterimol/B3: 4.76582
Sterimol/B4: 7.62817	Sterimol/L: 14.2917

Surface and Volume Properties
Accessible surface: 519.869	Positive charged surface: 284.779	Negative charged surface: 235.09	Volume: 302.75
Hydrophobic surface: 338.496	Hydrophilic surface: 181.373

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

MMs02599071
OTAVA-ZINC05516096