MMsINC Database Search


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MMsINC code: MMs00852908

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C18H20N2O3S/c1-3-18(21)20-11-10-14-12-15(8-9-17(14)20)24(22,23)19-16-7-5-4-6-13(16)2/h4-9,12,19H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4872 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.69629	SlogP: 3.09489	Reactive groups: 0

Topological Properties
Globularity: 0.159015	Sterimol/B1: 3.41448	Sterimol/B2: 3.82855	Sterimol/B3: 5.36825
Sterimol/B4: 5.92447	Sterimol/L: 14.7423

Surface and Volume Properties
Accessible surface: 568.237	Positive charged surface: 344.866	Negative charged surface: 223.372	Volume: 318.625
Hydrophobic surface: 444.441	Hydrophilic surface: 123.796

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.