MMsINC Database Search


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MMsINC code: MMs01636951

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C17H18N2O4S/c1-3-18-24(22,23)16-9-7-13(8-10-16)17(21)19-15-6-4-5-14(11-15)12(2)20/h4-11,18H,3H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3135 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.83233	SlogP: 2.4397	Reactive groups: 0

Topological Properties
Globularity: 0.0698157	Sterimol/B1: 2.5545	Sterimol/B2: 3.193	Sterimol/B3: 5.80087
Sterimol/B4: 6.39687	Sterimol/L: 17.972

Surface and Volume Properties
Accessible surface: 598.985	Positive charged surface: 326.507	Negative charged surface: 272.478	Volume: 311.25
Hydrophobic surface: 413.482	Hydrophilic surface: 185.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.