MMsINC Database Search


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MMsINC code: MMs02602457

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(CC(=O)Nc1cc(C)c(cc1)C)CC(=O)Nc1ccccc1

InChI:

InChI=1/C18H20N2O4S/c1-13-8-9-16(10-14(13)2)20-18(22)12-25(23,24)11-17(21)19-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6807 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -4.64241	SlogP: 2.29544	Reactive groups: 0

Topological Properties
Globularity: 0.0216297	Sterimol/B1: 2.55623	Sterimol/B2: 2.71195	Sterimol/B3: 3.6228
Sterimol/B4: 5.13579	Sterimol/L: 20.6081

Surface and Volume Properties
Accessible surface: 633.721	Positive charged surface: 367.685	Negative charged surface: 266.036	Volume: 328.625
Hydrophobic surface: 498.362	Hydrophilic surface: 135.359

Pharmacophoric Properties
Hydrogen bond donors: 2	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.