MMsINC Database Search


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MMsINC code: MMs01419266

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C18H22N2O4S/c1-13(16-7-5-6-8-17(16)24-4)19-18(21)14-9-11-15(12-10-14)25(22,23)20(2)3/h5-13H,1-4H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4062 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.59006	SlogP: 2.532	Reactive groups: 0

Topological Properties
Globularity: 0.0460718	Sterimol/B1: 2.11727	Sterimol/B2: 3.16388	Sterimol/B3: 5.84361
Sterimol/B4: 6.40295	Sterimol/L: 18.2204

Surface and Volume Properties
Accessible surface: 624.271	Positive charged surface: 407.483	Negative charged surface: 216.788	Volume: 337.25
Hydrophobic surface: 510.969	Hydrophilic surface: 113.302

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.