MMsINC Database Search


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MMsINC code: MMs01214838

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S1CC(=O)N(C(C(=O)NCc2occc2)C)C1c1ccccc1C

InChI:

InChI=1/C18H20N2O3S/c1-12-6-3-4-8-15(12)18-20(16(21)11-24-18)13(2)17(22)19-10-14-7-5-9-23-14/h3-9,13,18H,10-11H2,1-2H3,(H,19,22)/t13-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4905 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.93964	SlogP: 3.22882	Reactive groups: 0

Topological Properties
Globularity: 0.12929	Sterimol/B1: 2.60597	Sterimol/B2: 4.66652	Sterimol/B3: 5.11871
Sterimol/B4: 6.60485	Sterimol/L: 15.4354

Surface and Volume Properties
Accessible surface: 580.24	Positive charged surface: 323.241	Negative charged surface: 256.999	Volume: 323
Hydrophobic surface: 461.955	Hydrophilic surface: 118.285

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

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.