MMsINC Database Search


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MMsINC code: MMs00769108

Type: Neutral
Formula: C₂₃H₁₈N₂O₃S

SMILES:

s1c2cc(ccc2nc1-c1ccc(NC(=O)c2ccccc2OC(=O)C)cc1)C

InChI:

InChI=1/C23H18N2O3S/c1-14-7-12-19-21(13-14)29-23(25-19)16-8-10-17(11-9-16)24-22(27)18-5-3-4-6-20(18)28-15(2)26/h3-13H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.251 kcal/mol

Physical Properties
Molecular Weight: 402.474 g/mol	logS: -7.55308	SlogP: 5.44932	Reactive groups: 0

Topological Properties
Globularity: 0.0185104	Sterimol/B1: 3.21533	Sterimol/B2: 3.34684	Sterimol/B3: 4.78119
Sterimol/B4: 5.68001	Sterimol/L: 21.2939

Surface and Volume Properties
Accessible surface: 683.787	Positive charged surface: 367.943	Negative charged surface: 315.844	Volume: 373.125
Hydrophobic surface: 600.963	Hydrophilic surface: 82.824

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.