MMsINC Database Search


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MMsINC code: MMs00983007

Type: Neutral
Formula: C₁₉H₂₃NO₄S₂

SMILES:

s1cccc1CN(C(=O)COc1ccc(cc1)CC)C1CCS(=O)(=O)C1

InChI:

InChI=1/C19H23NO4S2/c1-2-15-5-7-17(8-6-15)24-13-19(21)20(12-18-4-3-10-25-18)16-9-11-26(22,23)14-16/h3-8,10,16H,2,9,11-14H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5182 kcal/mol

Physical Properties
Molecular Weight: 393.528 g/mol	logS: -4.52733	SlogP: 3.17157	Reactive groups: 0

Topological Properties
Globularity: 0.0611547	Sterimol/B1: 3.00117	Sterimol/B2: 4.41941	Sterimol/B3: 5.99384
Sterimol/B4: 6.23744	Sterimol/L: 17.8813

Surface and Volume Properties
Accessible surface: 637.591	Positive charged surface: 348.566	Negative charged surface: 289.025	Volume: 358.75
Hydrophobic surface: 503.322	Hydrophilic surface: 134.269

Pharmacophoric Properties
Hydrogen bond donors: 0	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.