MMsINC Database Search


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MMsINC code: MMs00724970

Type: Neutral
Formula: C₂₃H₂₃NO₃S

SMILES:

S(Cc1cc(C)c(NC(=O)c2cc(OC)cc(OC)c2)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.375 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -6.4054	SlogP: 5.82322	Reactive groups: 0

Topological Properties
Globularity: 0.0214759	Sterimol/B1: 2.20006	Sterimol/B2: 3.12713	Sterimol/B3: 4.14824
Sterimol/B4: 7.78658	Sterimol/L: 21.8189

Surface and Volume Properties
Accessible surface: 695.665	Positive charged surface: 442.937	Negative charged surface: 252.728	Volume: 383.25
Hydrophobic surface: 612.629	Hydrophilic surface: 83.036

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: no related molecules available.