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MMsINC code: MMs01796909

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(CCC(NC(=O)NC(CCc1ccccc1)C)C(O)=O)C

InChI:

InChI=1/C16H24N2O3S/c1-12(8-9-13-6-4-3-5-7-13)17-16(21)18-14(15(19)20)10-11-22-2/h3-7,12,14H,8-11H2,1-2H3,(H,19,20)(H2,17,18,21)/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.852 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.15217	SlogP: 2.51317	Reactive groups: 1

Topological Properties
Globularity: 0.118013	Sterimol/B1: 2.26691	Sterimol/B2: 3.19233	Sterimol/B3: 7.29715
Sterimol/B4: 7.62912	Sterimol/L: 17.7614

Surface and Volume Properties
Accessible surface: 630.973	Positive charged surface: 384.848	Negative charged surface: 246.125	Volume: 318.5
Hydrophobic surface: 443.268	Hydrophilic surface: 187.705

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01796910
IBS-ZINC02156687