MMsINC Database Search


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MMsINC code: MMs01721270

Type: Neutral
Formula: C₁₈H₁₅NO₄S

SMILES:

S1\C(=C/c2cc(OCc3ccccc3)c(OC)cc2)\C(=O)NC1=O

InChI:

InChI=1/C18H15NO4S/c1-22-14-8-7-13(10-16-17(20)19-18(21)24-16)9-15(14)23-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20,21)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7948 kcal/mol

Physical Properties
Molecular Weight: 341.387 g/mol	logS: -4.95932	SlogP: 3.8645	Reactive groups: 0

Topological Properties
Globularity: 0.0477192	Sterimol/B1: 2.2416	Sterimol/B2: 3.53504	Sterimol/B3: 3.85172
Sterimol/B4: 9.3562	Sterimol/L: 18.2399

Surface and Volume Properties
Accessible surface: 588.988	Positive charged surface: 334.578	Negative charged surface: 254.41	Volume: 306.625
Hydrophobic surface: 407.204	Hydrophilic surface: 181.784

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.