MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03949500

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S1(=O)(=O)NC(Cc2ccc(N(C)C)cc2)C(O)c2c1cccc2

InChI:

InChI=1/C17H20N2O3S/c1-19(2)13-9-7-12(8-10-13)11-15-17(20)14-5-3-4-6-16(14)23(21,22)18-15/h3-10,15,17-18,20H,11H2,1-2H3/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7752 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -2.8995	SlogP: 1.78467	Reactive groups: 0

Topological Properties
Globularity: 0.0858668	Sterimol/B1: 3.88312	Sterimol/B2: 4.0557	Sterimol/B3: 4.29226
Sterimol/B4: 5.83154	Sterimol/L: 14.9205

Surface and Volume Properties
Accessible surface: 533.549	Positive charged surface: 347.968	Negative charged surface: 185.581	Volume: 305.625
Hydrophobic surface: 401.199	Hydrophilic surface: 132.35

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.