MMsINC Database Search


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MMsINC code: MMs02264101

Type: Neutral
Formula: C₁₇H₁₆O₄S

SMILES:

S(C(=O)\C=C\c1cc(OC)c(O)c(OC)c1)c1ccccc1

InChI:

InChI=1/C17H16O4S/c1-20-14-10-12(11-15(21-2)17(14)19)8-9-16(18)22-13-6-4-3-5-7-13/h3-11,19H,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6216 kcal/mol

Physical Properties
Molecular Weight: 316.377 g/mol	logS: -4.80612	SlogP: 3.7415	Reactive groups: 0

Topological Properties
Globularity: 0.0385275	Sterimol/B1: 2.20928	Sterimol/B2: 3.57357	Sterimol/B3: 3.81417
Sterimol/B4: 9.49872	Sterimol/L: 17.0509

Surface and Volume Properties
Accessible surface: 592.032	Positive charged surface: 370.112	Negative charged surface: 221.92	Volume: 294.75
Hydrophobic surface: 464.508	Hydrophilic surface: 127.524

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.