MMsINC Database Search


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MMsINC code: MMs01035944

Type: Neutral
Formula: C₁₉H₂₁NO₃S₂

SMILES:

s1c-2c(cc1C(=O)NC1CCC(CC1)C)CS(=O)(=O)c1c-2cccc1

InChI:

InChI=1/C19H21NO3S2/c1-12-6-8-14(9-7-12)20-19(21)16-10-13-11-25(22,23)17-5-3-2-4-15(17)18(13)24-16/h2-5,10,12,14H,6-9,11H2,1H3,(H,20,21)/t12-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7901 kcal/mol

Physical Properties
Molecular Weight: 375.513 g/mol	logS: -5.98231	SlogP: 4.2773	Reactive groups: 0

Topological Properties
Globularity: 0.0657851	Sterimol/B1: 2.92956	Sterimol/B2: 2.99533	Sterimol/B3: 5.30831
Sterimol/B4: 7.11545	Sterimol/L: 15.7134

Surface and Volume Properties
Accessible surface: 594.648	Positive charged surface: 335.889	Negative charged surface: 258.759	Volume: 335.125
Hydrophobic surface: 471.597	Hydrophilic surface: 123.051

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.