MMsINC Database Search


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MMsINC code: MMs00931407

Type: Neutral
Formula: C₁₉H₂₃NO₄S₂

SMILES:

s1cccc1CN(C(=O)c1ccc(OCCC)cc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C19H23NO4S2/c1-2-10-24-17-7-5-15(6-8-17)19(21)20(13-18-4-3-11-25-18)16-9-12-26(22,23)14-16/h3-8,11,16H,2,9-10,12-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.547 kcal/mol

Physical Properties
Molecular Weight: 393.528 g/mol	logS: -4.04073	SlogP: 3.6328	Reactive groups: 0

Topological Properties
Globularity: 0.0695193	Sterimol/B1: 3.2985	Sterimol/B2: 4.57831	Sterimol/B3: 4.96323
Sterimol/B4: 5.75641	Sterimol/L: 18.1611

Surface and Volume Properties
Accessible surface: 605.052	Positive charged surface: 341.223	Negative charged surface: 263.828	Volume: 352.75
Hydrophobic surface: 486.012	Hydrophilic surface: 119.04

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.