MMsINC Database Search


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MMsINC code: MMs02634371

Type: Neutral
Formula: C₁₉H₁₄O₃S

SMILES:

S=C1c2c(OC(C)=C1c1oc3c(c1)cccc3)cc(OC)cc2

InChI:

InChI=1/C19H14O3S/c1-11-18(17-9-12-5-3-4-6-15(12)22-17)19(23)14-8-7-13(20-2)10-16(14)21-11/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5793 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -7.46735	SlogP: 4.983	Reactive groups: 0

Topological Properties
Globularity: 0.0334338	Sterimol/B1: 2.18215	Sterimol/B2: 2.82906	Sterimol/B3: 4.12249
Sterimol/B4: 7.18403	Sterimol/L: 18.2169

Surface and Volume Properties
Accessible surface: 556.782	Positive charged surface: 316.806	Negative charged surface: 234.884	Volume: 297.375
Hydrophobic surface: 480.185	Hydrophilic surface: 76.597

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.