MMsINC Database Search


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MMsINC code: MMs01435347

Type: Neutral
Formula: C₂₃H₂₃NO₃S

SMILES:

S(=O)(=O)(NCCC(c1ccccc1)c1ccccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C23H23NO3S/c1-18(25)19-12-14-22(15-13-19)28(26,27)24-17-16-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,23-24H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0268 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -5.20873	SlogP: 4.3897	Reactive groups: 0

Topological Properties
Globularity: 0.108672	Sterimol/B1: 3.31742	Sterimol/B2: 3.79972	Sterimol/B3: 4.71877
Sterimol/B4: 8.1503	Sterimol/L: 17.5598

Surface and Volume Properties
Accessible surface: 661.749	Positive charged surface: 360.126	Negative charged surface: 301.623	Volume: 382.25
Hydrophobic surface: 538.018	Hydrophilic surface: 123.731

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.