MMsINC Database Search


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MMsINC code: MMs01507368

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C17H20N2O3S/c1-4-13-8-5-6-11-16(13)18-17(20)14-9-7-10-15(12-14)23(21,22)19(2)3/h5-12H,4H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5277 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.94412	SlogP: 2.75157	Reactive groups: 0

Topological Properties
Globularity: 0.0640268	Sterimol/B1: 2.64799	Sterimol/B2: 3.50023	Sterimol/B3: 3.74638
Sterimol/B4: 7.37708	Sterimol/L: 16.0493

Surface and Volume Properties
Accessible surface: 572.983	Positive charged surface: 352.839	Negative charged surface: 220.144	Volume: 314.375
Hydrophobic surface: 468.49	Hydrophilic surface: 104.493

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.