MMsINC Database Search


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MMsINC code: MMs02981910

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCCC)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O3S/c1-3-12-19-18(21)16-8-6-15(7-9-16)13-20-24(22,23)17-10-4-14(2)5-11-17/h4-11,20H,3,12-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7455 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.13979	SlogP: 2.87972	Reactive groups: 0

Topological Properties
Globularity: 0.033373	Sterimol/B1: 3.68075	Sterimol/B2: 4.02473	Sterimol/B3: 4.11109
Sterimol/B4: 4.86686	Sterimol/L: 21.2477

Surface and Volume Properties
Accessible surface: 638.306	Positive charged surface: 374.285	Negative charged surface: 264.021	Volume: 331.125
Hydrophobic surface: 486.726	Hydrophilic surface: 151.58

Pharmacophoric Properties
Hydrogen bond donors: 2	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.