MMsINC Database Search


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MMsINC code: MMs03542578

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(Cc1ccccc1)CC(NC(=O)CCCCCN)C(O)=O

InChI:

InChI=1/C16H24N2O3S/c17-10-6-2-5-9-15(19)18-14(16(20)21)12-22-11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12,17H2,(H,18,19)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3854 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.69732	SlogP: 2.2747	Reactive groups: 0

Topological Properties
Globularity: 0.0433444	Sterimol/B1: 2.48016	Sterimol/B2: 3.35095	Sterimol/B3: 3.83324
Sterimol/B4: 10.6925	Sterimol/L: 18.0428

Surface and Volume Properties
Accessible surface: 644.631	Positive charged surface: 443.992	Negative charged surface: 200.638	Volume: 317.875
Hydrophobic surface: 427.719	Hydrophilic surface: 216.912

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.