MMsINC Database Search


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MMsINC code: MMs01636102

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)N1CCCCCC1

InChI:

InChI=1/C18H22N2O4S/c21-18(20-11-3-1-2-4-12-20)15-7-9-17(10-8-15)25(22,23)19-14-16-6-5-13-24-16/h5-10,13,19H,1-4,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7028 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.73839	SlogP: 3.0407	Reactive groups: 0

Topological Properties
Globularity: 0.0800606	Sterimol/B1: 2.34396	Sterimol/B2: 2.98765	Sterimol/B3: 4.36597
Sterimol/B4: 8.02641	Sterimol/L: 16.9786

Surface and Volume Properties
Accessible surface: 603.705	Positive charged surface: 348.923	Negative charged surface: 254.782	Volume: 330.875
Hydrophobic surface: 475.182	Hydrophilic surface: 128.523

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.