MMsINC Database Search


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MMsINC code: MMs03287179

Type: Neutral
Formula: C₁₅H₁₇NO₂S₂

SMILES:

S1\C(=C/c2ccccc2OC)\C(=O)N(CC(C)C)C1=S

InChI:

InChI=1/C15H17NO2S2/c1-10(2)9-16-14(17)13(20-15(16)19)8-11-6-4-5-7-12(11)18-3/h4-8,10H,9H2,1-3H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6763 kcal/mol

Physical Properties
Molecular Weight: 307.438 g/mol	logS: -5.01908	SlogP: 3.5524	Reactive groups: 0

Topological Properties
Globularity: 0.0620848	Sterimol/B1: 2.2213	Sterimol/B2: 4.14971	Sterimol/B3: 5.02731
Sterimol/B4: 5.09599	Sterimol/L: 14.3109

Surface and Volume Properties
Accessible surface: 524.183	Positive charged surface: 310.915	Negative charged surface: 213.268	Volume: 285.75
Hydrophobic surface: 365.168	Hydrophilic surface: 159.015

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.