MMsINC Database Search


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MMsINC code: MMs02687803

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C17H20N2O3S/c1-13(14-7-5-4-6-8-14)18-17(20)15-9-11-16(12-10-15)19(2)23(3,21)22/h4-13H,1-3H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9638 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.53968	SlogP: 2.6689	Reactive groups: 0

Topological Properties
Globularity: 0.0452317	Sterimol/B1: 2.28427	Sterimol/B2: 2.43183	Sterimol/B3: 4.47061
Sterimol/B4: 6.51543	Sterimol/L: 17.3109

Surface and Volume Properties
Accessible surface: 582.495	Positive charged surface: 322.918	Negative charged surface: 259.578	Volume: 314.875
Hydrophobic surface: 466.258	Hydrophilic surface: 116.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.