MMsINC Database Search


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MMsINC code: MMs01718288

Type: Neutral
Formula: C₁₈H₁₄O₃S

SMILES:

s1c2c(cccc2)c(O)c1C(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C18H14O3S/c1-21-13-9-6-12(7-10-13)8-11-15(19)18-17(20)14-4-2-3-5-16(14)22-18/h2-11,20H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9096 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -5.30529	SlogP: 4.5116	Reactive groups: 1

Topological Properties
Globularity: 0.00287145	Sterimol/B1: 2.36875	Sterimol/B2: 2.38091	Sterimol/B3: 2.66008
Sterimol/B4: 6.58409	Sterimol/L: 18.3417

Surface and Volume Properties
Accessible surface: 557.307	Positive charged surface: 302.494	Negative charged surface: 249.174	Volume: 289.625
Hydrophobic surface: 475.343	Hydrophilic surface: 81.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.