MMsINC Database Search


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MMsINC code: MMs00931414

Type: Neutral
Formula: C₁₉H₂₃NO₄S₂

SMILES:

s1cccc1CN(C(=O)c1cc(OCCC)ccc1)C1CCS(=O)(=O)C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.55 kcal/mol

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

Topological Properties
Globularity: 0.0607456	Sterimol/B1: 3.55587	Sterimol/B2: 3.56627	Sterimol/B3: 4.53024
Sterimol/B4: 6.71346	Sterimol/L: 18.4998

Surface and Volume Properties
Accessible surface: 611.535	Positive charged surface: 348.222	Negative charged surface: 263.313	Volume: 353.375
Hydrophobic surface: 490.87	Hydrophilic surface: 120.665

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.