MMsINC Database Search


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MMsINC code: MMs01506198

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)c2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C17H20N2O3S/c1-12-9-13(2)11-14(10-12)17(20)18-15-5-7-16(8-6-15)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)=67.2728 kcal/mol

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

Topological Properties
Globularity: 0.033688	Sterimol/B1: 2.04038	Sterimol/B2: 3.23745	Sterimol/B3: 4.49094
Sterimol/B4: 7.12302	Sterimol/L: 17.5853

Surface and Volume Properties
Accessible surface: 584.057	Positive charged surface: 365.962	Negative charged surface: 218.095	Volume: 313.375
Hydrophobic surface: 489.497	Hydrophilic surface: 94.56

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.