MMsINC Database Search


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MMsINC code: MMs02601427

Type: Neutral
Formula: C₁₅H₁₀O₂S

SMILES:

S\1c2c(ccc(O)c2)C(=O)/C/1=C/c1ccccc1

InChI:

InChI=1/C15H10O2S/c16-11-6-7-12-13(9-11)18-14(15(12)17)8-10-4-2-1-3-5-10/h1-9,16H/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9857 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.24164	SlogP: 3.7217	Reactive groups: 1

Topological Properties
Globularity: 0.013506	Sterimol/B1: 2.54331	Sterimol/B2: 2.55975	Sterimol/B3: 2.95517
Sterimol/B4: 5.8098	Sterimol/L: 14.5601

Surface and Volume Properties
Accessible surface: 457.709	Positive charged surface: 233.324	Negative charged surface: 224.385	Volume: 234.125
Hydrophobic surface: 340.107	Hydrophilic surface: 117.602

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.