MMsINC Database Search


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MMsINC code: MMs01376097

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H20N2O4S/c1-13-4-8-16(9-5-13)19-18(22)12-20(3)25(23,24)17-10-6-15(7-11-17)14(2)21/h4-11H,12H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5737 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -4.08106	SlogP: 2.45682	Reactive groups: 0

Topological Properties
Globularity: 0.152961	Sterimol/B1: 2.99986	Sterimol/B2: 4.75178	Sterimol/B3: 5.86086
Sterimol/B4: 6.77945	Sterimol/L: 14.5866

Surface and Volume Properties
Accessible surface: 599.033	Positive charged surface: 362.647	Negative charged surface: 236.386	Volume: 330.625
Hydrophobic surface: 470.683	Hydrophilic surface: 128.35

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.