MMsINC Database Search


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MMsINC code: MMs02166738

Type: Neutral
Formula: C₂₃H₂₃NO₃S

SMILES:

s1c(cc(NC(=O)c2ccccc2)c1C(OC)=O)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H23NO3S/c1-23(2,3)17-12-10-15(11-13-17)19-14-18(20(28-19)22(26)27-4)24-21(25)16-8-6-5-7-9-16/h5-14H,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.51 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -7.95803	SlogP: 5.7515	Reactive groups: 0

Topological Properties
Globularity: 0.0184499	Sterimol/B1: 2.40278	Sterimol/B2: 4.83957	Sterimol/B3: 6.55995
Sterimol/B4: 7.78105	Sterimol/L: 18.369

Surface and Volume Properties
Accessible surface: 678.174	Positive charged surface: 394.073	Negative charged surface: 284.102	Volume: 382.5
Hydrophobic surface: 563.449	Hydrophilic surface: 114.725

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.