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MMsINC code: MMs02443128

Type: Tautomer
Formula: C₁₄H₁₀O₂S

SMILES:

s1cccc1C(=O)C=1Cc2c(cccc2)C=1O

InChI:

InChI=1/C14H10O2S/c15-13-10-5-2-1-4-9(10)8-11(13)14(16)12-6-3-7-17-12/h1-7,15H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1186 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -3.63772	SlogP: 3.45617	Reactive groups: 1

Topological Properties
Globularity: 0.00548028	Sterimol/B1: 2.379	Sterimol/B2: 2.3791	Sterimol/B3: 2.791
Sterimol/B4: 6.09509	Sterimol/L: 14.3509

Surface and Volume Properties
Accessible surface: 434.752	Positive charged surface: 215.226	Negative charged surface: 219.526	Volume: 224.75
Hydrophobic surface: 361.4	Hydrophilic surface: 73.352

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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Parent related molecule:

MMs02443126
NCID-ZINC05120919