MMsINC Database Search


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MMsINC code: MMs00661768

Type: Neutral
Formula: C₂₃H₂₁NO₃S

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccccc1C(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C23H21NO3S/c1-16-7-13-19(14-8-16)28-15-17-9-11-18(12-10-17)22(25)24-21-6-4-3-5-20(21)23(26)27-2/h3-14H,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.273 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -6.99982	SlogP: 5.59262	Reactive groups: 0

Topological Properties
Globularity: 0.0215241	Sterimol/B1: 2.94856	Sterimol/B2: 4.11264	Sterimol/B3: 5.2004
Sterimol/B4: 5.8329	Sterimol/L: 21.7557

Surface and Volume Properties
Accessible surface: 691.507	Positive charged surface: 410.761	Negative charged surface: 280.745	Volume: 378.75
Hydrophobic surface: 599.475	Hydrophilic surface: 92.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.