MMsINC Database Search


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MMsINC code: MMs02213991

Type: Neutral
Formula: C₁₄H₁₂O₃S

SMILES:

S1(OC(C(O1)c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C14H12O3S/c15-18-16-13(11-7-3-1-4-8-11)14(17-18)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1646 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -4.04495	SlogP: 3.2855	Reactive groups: 0

Topological Properties
Globularity: 0.49252	Sterimol/B1: 2.16839	Sterimol/B2: 3.45659	Sterimol/B3: 4.49813
Sterimol/B4: 6.55979	Sterimol/L: 10.4668

Surface and Volume Properties
Accessible surface: 420.777	Positive charged surface: 246.988	Negative charged surface: 173.789	Volume: 231.125
Hydrophobic surface: 322.279	Hydrophilic surface: 98.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.