MMsINC Database Search


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MMsINC code: MMs02300074

Type: Neutral
Formula: C₁₅H₁₃NO₂S

SMILES:

s1c2cc(OCC)ccc2nc1-c1ccc(O)cc1

InChI:

InChI=1/C15H13NO2S/c1-2-18-12-7-8-13-14(9-12)19-15(16-13)10-3-5-11(17)6-4-10/h3-9,17H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8797 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -4.77129	SlogP: 4.0676	Reactive groups: 0

Topological Properties
Globularity: 0.00565754	Sterimol/B1: 2.37668	Sterimol/B2: 2.39226	Sterimol/B3: 3.50872
Sterimol/B4: 4.41051	Sterimol/L: 18.0893

Surface and Volume Properties
Accessible surface: 504.61	Positive charged surface: 292.77	Negative charged surface: 211.84	Volume: 253.875
Hydrophobic surface: 397.439	Hydrophilic surface: 107.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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.