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MMsINC code: MMs00222846

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(CC(=O)Nc1cc2OCCOc2cc1)c1nc2c(cc1C)c(cc(c2)C)C

InChI:

InChI=1/C22H22N2O3S/c1-13-8-14(2)17-10-15(3)22(24-18(17)9-13)28-12-21(25)23-16-4-5-19-20(11-16)27-7-6-26-19/h4-5,8-11H,6-7,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.452 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.66042	SlogP: 4.66206	Reactive groups: 0

Topological Properties
Globularity: 0.0147527	Sterimol/B1: 1.969	Sterimol/B2: 2.7169	Sterimol/B3: 3.78186
Sterimol/B4: 9.51468	Sterimol/L: 21.0353

Surface and Volume Properties
Accessible surface: 682.334	Positive charged surface: 446.682	Negative charged surface: 230.342	Volume: 374.5
Hydrophobic surface: 576.252	Hydrophilic surface: 106.082

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.