MMsINC Database Search


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MMsINC code: MMs00081816

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C18H20N2O3S/c21-18(14-15-6-2-1-3-7-15)19-16-8-10-17(11-9-16)24(22,23)20-12-4-5-13-20/h1-3,6-11H,4-5,12-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5378 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.88228	SlogP: 2.65227	Reactive groups: 0

Topological Properties
Globularity: 0.0622597	Sterimol/B1: 2.99171	Sterimol/B2: 3.84633	Sterimol/B3: 4.4345
Sterimol/B4: 5.80455	Sterimol/L: 18.1834

Surface and Volume Properties
Accessible surface: 603.297	Positive charged surface: 378.386	Negative charged surface: 224.911	Volume: 322.5
Hydrophobic surface: 508.464	Hydrophilic surface: 94.833

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.