MMsINC Database Search


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MMsINC code: MMs01978262

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)CCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3823 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.99278	SlogP: 3.5123	Reactive groups: 0

Topological Properties
Globularity: 0.0352486	Sterimol/B1: 3.3226	Sterimol/B2: 3.82439	Sterimol/B3: 4.11008
Sterimol/B4: 4.27927	Sterimol/L: 20.7451

Surface and Volume Properties
Accessible surface: 619.704	Positive charged surface: 386.469	Negative charged surface: 233.235	Volume: 331.625
Hydrophobic surface: 500.079	Hydrophilic surface: 119.625

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.