MMsINC Database Search


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MMsINC code: MMs01242088

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C17H20N2O4S/c1-4-23-16-8-6-5-7-15(16)18-17(20)13-9-11-14(12-10-13)24(21,22)19(2)3/h5-12H,4H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5754 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.64602	SlogP: 2.5879	Reactive groups: 0

Topological Properties
Globularity: 0.0359296	Sterimol/B1: 2.21263	Sterimol/B2: 3.52795	Sterimol/B3: 4.16835
Sterimol/B4: 8.88448	Sterimol/L: 16.9743

Surface and Volume Properties
Accessible surface: 605.818	Positive charged surface: 391.224	Negative charged surface: 214.594	Volume: 320.25
Hydrophobic surface: 487.788	Hydrophilic surface: 118.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.