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MMsINC code: MMs03035764

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C14H22N2O3S/c1-4-5-10-15-14(17)12(3)16-20(18,19)13-8-6-11(2)7-9-13/h6-9,12,16H,4-5,10H2,1-3H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3426 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -3.24076	SlogP: 1.57812	Reactive groups: 0

Topological Properties
Globularity: 0.0902858	Sterimol/B1: 3.31628	Sterimol/B2: 3.63641	Sterimol/B3: 3.97798
Sterimol/B4: 6.99788	Sterimol/L: 15.5199

Surface and Volume Properties
Accessible surface: 565.01	Positive charged surface: 352.909	Negative charged surface: 212.101	Volume: 287.25
Hydrophobic surface: 411.234	Hydrophilic surface: 153.776

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.