MMsINC Database Search


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MMsINC code: MMs00084292

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H20N2O3S/c1-14-4-6-15(7-5-14)18(21)19-16-8-10-17(11-9-16)24(22,23)20-12-2-3-13-20/h4-11H,2-3,12-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8206 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.29473	SlogP: 3.03182	Reactive groups: 0

Topological Properties
Globularity: 0.050806	Sterimol/B1: 3.20351	Sterimol/B2: 3.65833	Sterimol/B3: 4.76635
Sterimol/B4: 5.06574	Sterimol/L: 18.8924

Surface and Volume Properties
Accessible surface: 594.708	Positive charged surface: 355.256	Negative charged surface: 239.452	Volume: 319.875
Hydrophobic surface: 499.677	Hydrophilic surface: 95.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.