MMsINC Database Search


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MMsINC code: MMs02032516

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C18H18N2O3S/c1-12-3-2-4-15(9-12)19-24(22,23)16-10-13-5-6-17(21)20-8-7-14(11-16)18(13)20/h2-4,9-11,19H,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7808 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.8664	SlogP: 2.63106	Reactive groups: 0

Topological Properties
Globularity: 0.212626	Sterimol/B1: 2.19702	Sterimol/B2: 3.42054	Sterimol/B3: 6.84042
Sterimol/B4: 6.98233	Sterimol/L: 13.5382

Surface and Volume Properties
Accessible surface: 555.659	Positive charged surface: 339.864	Negative charged surface: 215.795	Volume: 307.375
Hydrophobic surface: 433.409	Hydrophilic surface: 122.25

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.