MMsINC Database Search


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MMsINC code: MMs03761200

Type: Neutral
Formula: C₁₆H₁₄O₃S

SMILES:

s1c2c(cccc2)c(CO)c1-c1cccc(OC)c1O

InChI:

InChI=1/C16H14O3S/c1-19-13-7-4-6-11(15(13)18)16-12(9-17)10-5-2-3-8-14(10)20-16/h2-8,17-18H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7786 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -4.73994	SlogP: 4.0412	Reactive groups: 0

Topological Properties
Globularity: 0.0446423	Sterimol/B1: 2.61763	Sterimol/B2: 3.28759	Sterimol/B3: 3.57992
Sterimol/B4: 6.19072	Sterimol/L: 15.2715

Surface and Volume Properties
Accessible surface: 502.133	Positive charged surface: 312.912	Negative charged surface: 182.968	Volume: 265.25
Hydrophobic surface: 403.869	Hydrophilic surface: 98.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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.