MMsINC Database Search


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MMsINC code: MMs00430063

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S

SMILES:

s1cccc1C(=O)Nc1cc2OCC(=O)N(c2cc1)Cc1ccccc1

InChI:

InChI=1/C20H16N2O3S/c23-19-13-25-17-11-15(21-20(24)18-7-4-10-26-18)8-9-16(17)22(19)12-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.314 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -5.22476	SlogP: 4.1924	Reactive groups: 0

Topological Properties
Globularity: 0.0520242	Sterimol/B1: 2.19447	Sterimol/B2: 2.91562	Sterimol/B3: 5.04546
Sterimol/B4: 7.49657	Sterimol/L: 18.1762

Surface and Volume Properties
Accessible surface: 598.246	Positive charged surface: 315.874	Negative charged surface: 282.372	Volume: 333.125
Hydrophobic surface: 510.007	Hydrophilic surface: 88.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.