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MMsINC code: MMs01344449

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2nc(oc2cc1)Nc1c(cccc1C)CC

InChI:

InChI=1/C20H25N3O3S/c1-5-15-10-8-9-14(4)19(15)22-20-21-17-13-16(11-12-18(17)26-20)27(24,25)23(6-2)7-3/h8-13H,5-7H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9504 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -5.64109	SlogP: 4.47269	Reactive groups: 0

Topological Properties
Globularity: 0.0863292	Sterimol/B1: 2.43604	Sterimol/B2: 3.90084	Sterimol/B3: 4.36224
Sterimol/B4: 8.00436	Sterimol/L: 17.6913

Surface and Volume Properties
Accessible surface: 642.628	Positive charged surface: 388.319	Negative charged surface: 254.309	Volume: 371.375
Hydrophobic surface: 484.175	Hydrophilic surface: 158.453

Pharmacophoric Properties
Hydrogen bond donors: 1	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.