MMsINC Database Search


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MMsINC code: MMs00406171

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1cc2CC(=O)N(c2cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1623 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.65941	SlogP: 2.11654	Reactive groups: 0

Topological Properties
Globularity: 0.0851542	Sterimol/B1: 3.34478	Sterimol/B2: 4.40923	Sterimol/B3: 4.49346
Sterimol/B4: 6.47661	Sterimol/L: 16.6012

Surface and Volume Properties
Accessible surface: 603.28	Positive charged surface: 354.708	Negative charged surface: 248.572	Volume: 323.625
Hydrophobic surface: 455.68	Hydrophilic surface: 147.6

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.