MMsINC Database Search


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MMsINC code: MMs03661284

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(CC(NC(=O)C)C(=O)NC(C)(C)C)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C21H26N2O3S/c1-15(24)22-19(20(25)23-21(2,3)4)14-27-18-12-10-17(11-13-18)26-16-8-6-5-7-9-16/h5-13,19H,14H2,1-4H3,(H,22,24)(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.654 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -5.52312	SlogP: 3.9904	Reactive groups: 0

Topological Properties
Globularity: 0.103241	Sterimol/B1: 2.1746	Sterimol/B2: 2.64647	Sterimol/B3: 5.67774
Sterimol/B4: 9.59374	Sterimol/L: 16.0452

Surface and Volume Properties
Accessible surface: 690.68	Positive charged surface: 421.058	Negative charged surface: 269.622	Volume: 379.375
Hydrophobic surface: 553.781	Hydrophilic surface: 136.899

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.