MMsINC Database Search


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MMsINC code: MMs00222834

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nc2c(cc1C)c(ccc2C)C

InChI:

InChI=1/C21H20N2O3S/c1-12-4-5-13(2)20-16(12)8-14(3)21(23-20)27-10-19(24)22-15-6-7-17-18(9-15)26-11-25-17/h4-9H,10-11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.646 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -6.05247	SlogP: 4.61956	Reactive groups: 0

Topological Properties
Globularity: 0.0121288	Sterimol/B1: 2.62707	Sterimol/B2: 2.98112	Sterimol/B3: 5.05497
Sterimol/B4: 5.79565	Sterimol/L: 20.4133

Surface and Volume Properties
Accessible surface: 646.076	Positive charged surface: 397.2	Negative charged surface: 243.283	Volume: 355.75
Hydrophobic surface: 504.819	Hydrophilic surface: 141.257

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.