MMsINC Database Search


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MMsINC code: MMs03778448

Type: Ionized
Formula: C₁₇H₁₆NO₂S-

SMILES:

s1cc(cc1)C(CC(=O)[O-])c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C17H17NO2S/c1-2-11-4-3-5-13-15(9-18-17(11)13)14(8-16(19)20)12-6-7-21-10-12/h3-7,9-10,14,18H,2,8H2,1H3,(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4476 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.81992	SlogP: 3.06367	Reactive groups: 0

Topological Properties
Globularity: 0.159005	Sterimol/B1: 3.96739	Sterimol/B2: 3.97312	Sterimol/B3: 4.91256
Sterimol/B4: 5.14656	Sterimol/L: 14.0963

Surface and Volume Properties
Accessible surface: 523.401	Positive charged surface: 260.329	Negative charged surface: 259.644	Volume: 287.25
Hydrophobic surface: 387.896	Hydrophilic surface: 135.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03778447
PUBCHEM-ZINC06519813