MMsINC Database Search


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MMsINC code: MMs01632868

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C17H20N2O3S/c1-12-9-13(2)11-15(10-12)18-17(20)14-5-7-16(8-6-14)23(21,22)19(3)4/h5-11H,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5982 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.21627	SlogP: 2.80604	Reactive groups: 0

Topological Properties
Globularity: 0.0348793	Sterimol/B1: 2.21205	Sterimol/B2: 3.21774	Sterimol/B3: 4.53297
Sterimol/B4: 7.08578	Sterimol/L: 17.1284

Surface and Volume Properties
Accessible surface: 588.809	Positive charged surface: 367.093	Negative charged surface: 221.716	Volume: 315.125
Hydrophobic surface: 493.482	Hydrophilic surface: 95.327

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.