MMsINC Database Search


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MMsINC code: MMs02712357

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C17H19NO4S/c19-17(20)11-8-15-6-9-16(10-7-15)23(21,22)18-13-12-14-4-2-1-3-5-14/h1-7,9-10,18H,8,11-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7813 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -2.96502	SlogP: 2.22474	Reactive groups: 0

Topological Properties
Globularity: 0.0627251	Sterimol/B1: 2.42974	Sterimol/B2: 3.6217	Sterimol/B3: 3.73786
Sterimol/B4: 8.60085	Sterimol/L: 17.5382

Surface and Volume Properties
Accessible surface: 595.044	Positive charged surface: 328.487	Negative charged surface: 266.557	Volume: 307.875
Hydrophobic surface: 412.788	Hydrophilic surface: 182.256

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

MMs02712358
PUBCHEM-ZINC00610451