MMsINC Database Search


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MMsINC code: MMs01237846

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9311 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.27394	SlogP: 1.90937	Reactive groups: 0

Topological Properties
Globularity: 0.0450948	Sterimol/B1: 2.01358	Sterimol/B2: 3.51289	Sterimol/B3: 4.16357
Sterimol/B4: 7.38323	Sterimol/L: 18.9537

Surface and Volume Properties
Accessible surface: 593.531	Positive charged surface: 366.815	Negative charged surface: 226.716	Volume: 314.125
Hydrophobic surface: 495.315	Hydrophilic surface: 98.216

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.