MMsINC Database Search


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MMsINC code: MMs00203544

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(CC(=O)Nc1cc(OC)cc(OC)c1)c1nc2c(cc1C)ccc(C)c2C

InChI:

InChI=1/C22H24N2O3S/c1-13-6-7-16-8-14(2)22(24-21(16)15(13)3)28-12-20(25)23-17-9-18(26-4)11-19(10-17)27-5/h6-11H,12H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.457 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -6.19813	SlogP: 4.90806	Reactive groups: 0

Topological Properties
Globularity: 0.0199409	Sterimol/B1: 2.00411	Sterimol/B2: 2.75647	Sterimol/B3: 3.45296
Sterimol/B4: 9.19041	Sterimol/L: 19.3061

Surface and Volume Properties
Accessible surface: 689.55	Positive charged surface: 461.905	Negative charged surface: 222.07	Volume: 382.375
Hydrophobic surface: 583.099	Hydrophilic surface: 106.451

Pharmacophoric Properties
Hydrogen bond donors: 1	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.