MMsINC Database Search


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MMsINC code: MMs00224333

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(CC(=O)Nc1ccccc1C)c1nc2c(cc1C)cc1OCOc1c2

InChI:

InChI=1/C20H18N2O3S/c1-12-5-3-4-6-15(12)21-19(23)10-26-20-13(2)7-14-8-17-18(25-11-24-17)9-16(14)22-20/h3-9H,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0454 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.57855	SlogP: 4.31114	Reactive groups: 0

Topological Properties
Globularity: 0.0136375	Sterimol/B1: 2.28344	Sterimol/B2: 2.62073	Sterimol/B3: 3.47969
Sterimol/B4: 8.66159	Sterimol/L: 18.6639

Surface and Volume Properties
Accessible surface: 627.357	Positive charged surface: 384.277	Negative charged surface: 237.91	Volume: 338.875
Hydrophobic surface: 496.894	Hydrophilic surface: 130.463

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.