MMsINC Database Search


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MMsINC code: MMs01252798

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

s1c2cc(ccc2nc1)C(OC(C(=O)NCc1ccccc1)C)=O

InChI:

InChI=1/C18H16N2O3S/c1-12(17(21)19-10-13-5-3-2-4-6-13)23-18(22)14-7-8-15-16(9-14)24-11-20-15/h2-9,11-12H,10H2,1H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4661 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -4.7194	SlogP: 3.4244	Reactive groups: 0

Topological Properties
Globularity: 0.0494525	Sterimol/B1: 2.30117	Sterimol/B2: 2.37121	Sterimol/B3: 5.28107
Sterimol/B4: 5.81264	Sterimol/L: 20.6472

Surface and Volume Properties
Accessible surface: 609.014	Positive charged surface: 339.27	Negative charged surface: 269.744	Volume: 314.125
Hydrophobic surface: 454.501	Hydrophilic surface: 154.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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.