MMsINC Database Search


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MMsINC code: MMs02687750

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)C)c1ccccc1

InChI:

InChI=1/C17H18N2O4S/c1-13(20)14-7-6-8-15(11-14)18-17(21)12-19(2)24(22,23)16-9-4-3-5-10-16/h3-11H,12H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4524 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.60714	SlogP: 2.1484	Reactive groups: 0

Topological Properties
Globularity: 0.0983344	Sterimol/B1: 3.19456	Sterimol/B2: 3.85939	Sterimol/B3: 4.33238
Sterimol/B4: 7.3064	Sterimol/L: 13.7071

Surface and Volume Properties
Accessible surface: 541.426	Positive charged surface: 330.375	Negative charged surface: 211.051	Volume: 317
Hydrophobic surface: 426.608	Hydrophilic surface: 114.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.