MMsINC Database Search


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MMsINC code: MMs01984554

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S1(=O)(=O)N(CCC(=O)Nc2cc(cc(c2)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H18N2O4S/c1-12-9-13(2)11-14(10-12)19-17(21)7-8-20-18(22)15-5-3-4-6-16(15)25(20,23)24/h3-6,9-11H,7-8H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7061 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -4.65266	SlogP: 2.47674	Reactive groups: 0

Topological Properties
Globularity: 0.0384016	Sterimol/B1: 2.43633	Sterimol/B2: 3.15578	Sterimol/B3: 4.94914
Sterimol/B4: 6.96291	Sterimol/L: 18.957

Surface and Volume Properties
Accessible surface: 606.785	Positive charged surface: 333.626	Negative charged surface: 273.159	Volume: 320.875
Hydrophobic surface: 464.883	Hydrophilic surface: 141.902

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.