MMsINC Database Search


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MMsINC code: MMs01433017

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2ccccc2-c2ccccc2)(CC1)C

InChI:

InChI=1/C19H21NO4S/c1-19(11-12-25(22,23)14-19)20-18(21)13-24-17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,20,21)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4829 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.8232	SlogP: 2.4258	Reactive groups: 0

Topological Properties
Globularity: 0.0887907	Sterimol/B1: 2.4061	Sterimol/B2: 4.76351	Sterimol/B3: 6.50062
Sterimol/B4: 7.35046	Sterimol/L: 14.8858

Surface and Volume Properties
Accessible surface: 607.193	Positive charged surface: 341.568	Negative charged surface: 260.911	Volume: 330.625
Hydrophobic surface: 490.758	Hydrophilic surface: 116.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.