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MMsINC code: MMs03856253

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(CCC(NC(=O)NCCCc1ccccc1)C(O)=O)C

InChI:

InChI=1/C15H22N2O3S/c1-21-11-9-13(14(18)19)17-15(20)16-10-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6327 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.82496	SlogP: 2.12467	Reactive groups: 1

Topological Properties
Globularity: 0.0397265	Sterimol/B1: 2.19183	Sterimol/B2: 3.18103	Sterimol/B3: 3.59782
Sterimol/B4: 9.26539	Sterimol/L: 17.5254

Surface and Volume Properties
Accessible surface: 609.589	Positive charged surface: 381.074	Negative charged surface: 228.514	Volume: 304.25
Hydrophobic surface: 426.346	Hydrophilic surface: 183.243

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03856254
PUBCHEM-ZINC06762828