MMsINC Database Search


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MMsINC code: MMs00264186

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

s1cccc1C(=O)Nc1ccc(NC(=O)c2cc(OCCC)ccc2)cc1

InChI:

InChI=1/C21H20N2O3S/c1-2-12-26-18-6-3-5-15(14-18)20(24)22-16-8-10-17(11-9-16)23-21(25)19-7-4-13-27-19/h3-11,13-14H,2,12H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1075 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.71089	SlogP: 5.0415	Reactive groups: 0

Topological Properties
Globularity: 0.0121992	Sterimol/B1: 2.7038	Sterimol/B2: 3.09796	Sterimol/B3: 3.29311
Sterimol/B4: 6.11101	Sterimol/L: 23.8172

Surface and Volume Properties
Accessible surface: 679.434	Positive charged surface: 371.964	Negative charged surface: 307.471	Volume: 358.5
Hydrophobic surface: 570.947	Hydrophilic surface: 108.487

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.