MMsINC Database Search


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MMsINC code: MMs01593056

Type: Neutral
Formula: C₂₃H₂₃NO₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)\C=C\c1c2c(ccc1OCC)cccc2

InChI:

InChI=1/C23H23NO4S/c1-4-28-23-16-11-17-7-5-6-8-20(17)21(23)14-15-22(25)18-9-12-19(13-10-18)29(26,27)24(2)3/h5-16H,4H2,1-3H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.301 kcal/mol

Physical Properties
Molecular Weight: 409.506 g/mol	logS: -6.13254	SlogP: 4.3849	Reactive groups: 1

Topological Properties
Globularity: 0.083824	Sterimol/B1: 2.52079	Sterimol/B2: 3.76769	Sterimol/B3: 4.97841
Sterimol/B4: 10.1501	Sterimol/L: 17.9734

Surface and Volume Properties
Accessible surface: 682.59	Positive charged surface: 408.974	Negative charged surface: 262.545	Volume: 388.125
Hydrophobic surface: 568.342	Hydrophilic surface: 114.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.