MMsINC Database Search


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MMsINC code: MMs02946160

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)C(OCC)=O)cc1

InChI:

InChI=1/C18H20N2O5S/c1-3-25-18(22)17(21)19-15-9-11-16(12-10-15)26(23,24)20(2)13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9452 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.00381	SlogP: 2.2753	Reactive groups: 0

Topological Properties
Globularity: 0.0317946	Sterimol/B1: 3.49045	Sterimol/B2: 3.85034	Sterimol/B3: 3.90952
Sterimol/B4: 4.35385	Sterimol/L: 22.0186

Surface and Volume Properties
Accessible surface: 638.397	Positive charged surface: 386.687	Negative charged surface: 251.71	Volume: 342.375
Hydrophobic surface: 468.569	Hydrophilic surface: 169.828

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.