MMsINC Database Search


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MMsINC code: MMs03870976

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(CC(=O)NCc1cc(C)c(O)c(c1)C)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C21H22N2O2S/c1-13-10-20(23-18-7-5-4-6-17(13)18)26-12-19(24)22-11-16-8-14(2)21(25)15(3)9-16/h4-10,25H,11-12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5338 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.67946	SlogP: 4.54056	Reactive groups: 0

Topological Properties
Globularity: 0.0603964	Sterimol/B1: 2.24302	Sterimol/B2: 4.88088	Sterimol/B3: 5.74278
Sterimol/B4: 7.25656	Sterimol/L: 18.8403

Surface and Volume Properties
Accessible surface: 668.984	Positive charged surface: 403.492	Negative charged surface: 260.597	Volume: 360.125
Hydrophobic surface: 528.23	Hydrophilic surface: 140.754

Pharmacophoric Properties
Hydrogen bond donors: 2	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.