MMsINC Database Search


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MMsINC code: MMs00500466

Type: Neutral
Formula: C₁₅H₁₃NO₂S₃

SMILES:

s1cccc1C(=O)CSc1sc2cc(OCC)ccc2n1

InChI:

InChI=1/C15H13NO2S3/c1-2-18-10-5-6-11-14(8-10)21-15(16-11)20-9-12(17)13-4-3-7-19-13/h3-8H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7731 kcal/mol

Physical Properties
Molecular Weight: 335.472 g/mol	logS: -5.97664	SlogP: 4.7315	Reactive groups: 0

Topological Properties
Globularity: 0.00537429	Sterimol/B1: 2.37531	Sterimol/B2: 2.37603	Sterimol/B3: 4.00199
Sterimol/B4: 6.04996	Sterimol/L: 19.3372

Surface and Volume Properties
Accessible surface: 573.682	Positive charged surface: 279.141	Negative charged surface: 294.541	Volume: 295.5
Hydrophobic surface: 451.129	Hydrophilic surface: 122.553

Pharmacophoric Properties
Hydrogen bond donors: 0	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.