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MMsINC code: MMs01687639

Type: Neutral
Formula: C₂₃H₂₃NO₃S

SMILES:

S\1\C(=C/c2cc(OCc3ccccc3)ccc2)\C(=O)N/C/1=C\C(=O)C(C)(C)C

InChI:

InChI=1/C23H23NO3S/c1-23(2,3)20(25)14-21-24-22(26)19(28-21)13-17-10-7-11-18(12-17)27-15-16-8-5-4-6-9-16/h4-14H,15H2,1-3H3,(H,24,26)/b19-13+,21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.363 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -6.03702	SlogP: 5.1925	Reactive groups: 1

Topological Properties
Globularity: 0.0390544	Sterimol/B1: 2.05759	Sterimol/B2: 4.00425	Sterimol/B3: 4.88006
Sterimol/B4: 6.1627	Sterimol/L: 22.2331

Surface and Volume Properties
Accessible surface: 691.078	Positive charged surface: 395.703	Negative charged surface: 295.376	Volume: 383.5
Hydrophobic surface: 514.505	Hydrophilic surface: 176.573

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

MMs01687640
ENAMINE-ZINC06626825