MMsINC Database Search


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MMsINC code: MMs01987070

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCC(=O)NCCc1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C18H22N2O3S/c1-14-8-9-15(2)17(12-14)24(22,23)20-13-18(21)19-11-10-16-6-4-3-5-7-16/h3-9,12,20H,10-11,13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.871 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.85919	SlogP: 1.94061	Reactive groups: 0

Topological Properties
Globularity: 0.0736413	Sterimol/B1: 2.10247	Sterimol/B2: 3.83653	Sterimol/B3: 4.90584
Sterimol/B4: 7.32482	Sterimol/L: 18.9317

Surface and Volume Properties
Accessible surface: 624.504	Positive charged surface: 361.325	Negative charged surface: 263.179	Volume: 330
Hydrophobic surface: 502.275	Hydrophilic surface: 122.229

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.