MMsINC Database Search


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MMsINC code: MMs00834508

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C17H18N2O3S/c1-13-5-2-3-6-16(13)18-23(21,22)15-10-8-14(9-11-15)19-12-4-7-17(19)20/h2-3,5-6,8-11,18H,4,7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4885 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.53582	SlogP: 2.92262	Reactive groups: 0

Topological Properties
Globularity: 0.164928	Sterimol/B1: 2.37335	Sterimol/B2: 4.72047	Sterimol/B3: 5.69877
Sterimol/B4: 6.83572	Sterimol/L: 13.9049

Surface and Volume Properties
Accessible surface: 545.943	Positive charged surface: 315.777	Negative charged surface: 230.166	Volume: 300.5
Hydrophobic surface: 432.91	Hydrophilic surface: 113.033

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.