MMsINC Database Search


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MMsINC code: MMs00735259

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

SMILES:

s1cccc1C(=O)NC(C(=O)Nc1ccccc1C(OC)=O)c1ccccc1

InChI:

InChI=1/C21H18N2O4S/c1-27-21(26)15-10-5-6-11-16(15)22-20(25)18(14-8-3-2-4-9-14)23-19(24)17-12-7-13-28-17/h2-13,18H,1H3,(H,22,25)(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6135 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -5.48374	SlogP: 3.74	Reactive groups: 0

Topological Properties
Globularity: 0.202049	Sterimol/B1: 2.25408	Sterimol/B2: 5.37022	Sterimol/B3: 5.47803
Sterimol/B4: 7.89065	Sterimol/L: 17.0095

Surface and Volume Properties
Accessible surface: 658.759	Positive charged surface: 364.424	Negative charged surface: 294.335	Volume: 361.875
Hydrophobic surface: 574.311	Hydrophilic surface: 84.448

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.