MMsINC Database Search


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MMsINC code: MMs01426044

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCC(=O)NC(C)c1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H22N2O3S/c1-13-9-10-17(11-14(13)2)24(22,23)19-12-18(21)20-15(3)16-7-5-4-6-8-16/h4-11,15,19H,12H2,1-3H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5078 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.43838	SlogP: 2.55464	Reactive groups: 0

Topological Properties
Globularity: 0.0743552	Sterimol/B1: 2.7884	Sterimol/B2: 3.47183	Sterimol/B3: 5.96336
Sterimol/B4: 6.81841	Sterimol/L: 17.6907

Surface and Volume Properties
Accessible surface: 625.103	Positive charged surface: 346.577	Negative charged surface: 278.526	Volume: 330.625
Hydrophobic surface: 483.429	Hydrophilic surface: 141.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.