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MMsINC code: MMs03641207

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC(C(=O)NCCC(C)C)C)c1ccccc1

InChI:

InChI=1/C14H22N2O3S/c1-11(2)9-10-15-14(17)12(3)16-20(18,19)13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6396 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -3.28206	SlogP: 1.5157	Reactive groups: 0

Topological Properties
Globularity: 0.0957899	Sterimol/B1: 2.82326	Sterimol/B2: 3.64984	Sterimol/B3: 4.85814
Sterimol/B4: 6.93511	Sterimol/L: 14.762

Surface and Volume Properties
Accessible surface: 560.113	Positive charged surface: 339.56	Negative charged surface: 220.553	Volume: 284.25
Hydrophobic surface: 388.326	Hydrophilic surface: 171.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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.