MMsINC Database Search


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MMsINC code: MMs00136325

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCC(=O)N1CCc2c(C1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O3S/c1-14-6-8-17(9-7-14)24(22,23)19-12-18(21)20-11-10-15-4-2-3-5-16(15)13-20/h2-9,19H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4428 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.71513	SlogP: 2.12459	Reactive groups: 0

Topological Properties
Globularity: 0.0932338	Sterimol/B1: 2.72841	Sterimol/B2: 2.95134	Sterimol/B3: 4.46106
Sterimol/B4: 8.16714	Sterimol/L: 14.6031

Surface and Volume Properties
Accessible surface: 596.701	Positive charged surface: 342.639	Negative charged surface: 254.062	Volume: 320.375
Hydrophobic surface: 480.688	Hydrophilic surface: 116.013

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.