MMsINC Database Search


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MMsINC code: MMs00945167

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.61 kcal/mol

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

Topological Properties
Globularity: 0.203026	Sterimol/B1: 2.3495	Sterimol/B2: 3.72409	Sterimol/B3: 6.50525
Sterimol/B4: 6.90576	Sterimol/L: 14.7385

Surface and Volume Properties
Accessible surface: 590.055	Positive charged surface: 358.095	Negative charged surface: 231.96	Volume: 339.25
Hydrophobic surface: 430.637	Hydrophilic surface: 159.418

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.