MMsINC Database Search


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MMsINC code: MMs02275515

Type: Neutral
Formula: C₁₄H₁₀O₃S

SMILES:

S1c2c(Oc3c1cccc3)c(ccc2)CC(O)=O

InChI:

InChI=1/C14H10O3S/c15-13(16)8-9-4-3-7-12-14(9)17-10-5-1-2-6-11(10)18-12/h1-7H,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4718 kcal/mol

Physical Properties
Molecular Weight: 258.297 g/mol	logS: -4.21425	SlogP: 3.57057	Reactive groups: 0

Topological Properties
Globularity: 0.0530677	Sterimol/B1: 2.9424	Sterimol/B2: 3.34487	Sterimol/B3: 4.1698
Sterimol/B4: 6.42668	Sterimol/L: 12.3347

Surface and Volume Properties
Accessible surface: 443.472	Positive charged surface: 236.103	Negative charged surface: 207.369	Volume: 230.375
Hydrophobic surface: 320.202	Hydrophilic surface: 123.27

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02275516
NCID-ZINC01630249