MMsINC Database Search


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MMsINC code: MMs00090636

Type: Neutral
Formula: C₁₅H₁₃NO₂S

SMILES:

s1c2c(nc1C(O)c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C15H13NO2S/c1-18-11-8-6-10(7-9-11)14(17)15-16-12-4-2-3-5-13(12)19-15/h2-9,14,17H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6175 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -3.49111	SlogP: 3.4821	Reactive groups: 0

Topological Properties
Globularity: 0.122888	Sterimol/B1: 2.40111	Sterimol/B2: 3.31932	Sterimol/B3: 4.80857
Sterimol/B4: 5.89774	Sterimol/L: 15.0796

Surface and Volume Properties
Accessible surface: 492.179	Positive charged surface: 286.138	Negative charged surface: 206.041	Volume: 254.25
Hydrophobic surface: 423.825	Hydrophilic surface: 68.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.