MMsINC Database Search


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MMsINC code: MMs00997047

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CCC#N)c1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O3S/c1-3-23-17-9-7-16(8-10-17)20(14-4-13-19)24(21,22)18-11-5-15(2)6-12-18/h5-12H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.192 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.2331	SlogP: 3.5027	Reactive groups: 0

Topological Properties
Globularity: 0.0835037	Sterimol/B1: 3.28436	Sterimol/B2: 3.67828	Sterimol/B3: 4.45484
Sterimol/B4: 9.67966	Sterimol/L: 16.4526

Surface and Volume Properties
Accessible surface: 605.301	Positive charged surface: 363.758	Negative charged surface: 241.543	Volume: 329.125
Hydrophobic surface: 449.751	Hydrophilic surface: 155.55

Pharmacophoric Properties
Hydrogen bond donors: 0	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.