MMsINC Database Search


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MMsINC code: MMs02137470

Type: Neutral
Formula: C₁₅H₁₇NO₃S₂

SMILES:

s1c(C)c(S(=O)(=O)NCc2cc3CCOc3cc2)cc1C

InChI:

InChI=1/C15H17NO3S2/c1-10-7-15(11(2)20-10)21(17,18)16-9-12-3-4-14-13(8-12)5-6-19-14/h3-4,7-8,16H,5-6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.884 kcal/mol

Physical Properties
Molecular Weight: 323.437 g/mol	logS: -3.50554	SlogP: 3.04471	Reactive groups: 0

Topological Properties
Globularity: 0.0887298	Sterimol/B1: 2.27816	Sterimol/B2: 2.46175	Sterimol/B3: 5.84535
Sterimol/B4: 6.42794	Sterimol/L: 16.7751

Surface and Volume Properties
Accessible surface: 545.55	Positive charged surface: 311.02	Negative charged surface: 234.53	Volume: 287.75
Hydrophobic surface: 455.148	Hydrophilic surface: 90.402

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.