MMsINC Database Search


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MMsINC code: MMs00945168

Type: Neutral
Formula: C₁₇H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NC(C(CC)C)C(=O)NC(CC)C)c1ccc(cc1)C

InChI:

InChI=1/C17H28N2O3S/c1-6-13(4)16(17(20)18-14(5)7-2)19-23(21,22)15-10-8-12(3)9-11-15/h8-11,13-14,16,19H,6-7H2,1-5H3,(H,18,20)/t13-,14+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9478 kcal/mol

Physical Properties
Molecular Weight: 340.488 g/mol	logS: -3.97151	SlogP: 2.60272	Reactive groups: 0

Topological Properties
Globularity: 0.121921	Sterimol/B1: 2.44184	Sterimol/B2: 3.66928	Sterimol/B3: 5.191
Sterimol/B4: 8.27019	Sterimol/L: 15.3986

Surface and Volume Properties
Accessible surface: 575.911	Positive charged surface: 357.456	Negative charged surface: 218.455	Volume: 334.125
Hydrophobic surface: 423.097	Hydrophilic surface: 152.814

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

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.