MMsINC Database Search


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MMsINC code: MMs03692455

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

s1cccc1C(=O)NC(C(=O)N(Cc1ccccc1)C)CO

InChI:

InChI=1/C16H18N2O3S/c1-18(10-12-6-3-2-4-7-12)16(21)13(11-19)17-15(20)14-8-5-9-22-14/h2-9,13,19H,10-11H2,1H3,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6062 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -2.96962	SlogP: 1.7638	Reactive groups: 0

Topological Properties
Globularity: 0.0851906	Sterimol/B1: 2.89584	Sterimol/B2: 2.92789	Sterimol/B3: 4.32677
Sterimol/B4: 7.45798	Sterimol/L: 16.0523

Surface and Volume Properties
Accessible surface: 561.853	Positive charged surface: 322.058	Negative charged surface: 239.795	Volume: 300.375
Hydrophobic surface: 453.042	Hydrophilic surface: 108.811

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.