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MMsINC code: MMs01679391

Type: Neutral
Formula: C₁₄H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)N(CC(=O)NCCC)C)C

InChI:

InChI=1/C14H21N3O4S/c1-4-9-15-13(18)10-17(2)14(19)11-7-5-6-8-12(11)16-22(3,20)21/h5-8,16H,4,9-10H2,1-3H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.184 kcal/mol

Physical Properties
Molecular Weight: 327.405 g/mol	logS: -1.96455	SlogP: 0.6563	Reactive groups: 0

Topological Properties
Globularity: 0.0600433	Sterimol/B1: 2.59987	Sterimol/B2: 4.17708	Sterimol/B3: 4.57966
Sterimol/B4: 6.19629	Sterimol/L: 16.5595

Surface and Volume Properties
Accessible surface: 571.477	Positive charged surface: 371.184	Negative charged surface: 200.293	Volume: 297.75
Hydrophobic surface: 404.513	Hydrophilic surface: 166.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.