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MMsINC code: MMs03314693

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1cccnc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H21N3O3S/c1-23-16-4-6-17(7-5-16)24(21,22)20-11-9-19(10-12-20)14-15-3-2-8-18-13-15/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8853 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -1.90531	SlogP: 1.8631	Reactive groups: 0

Topological Properties
Globularity: 0.0980494	Sterimol/B1: 2.673	Sterimol/B2: 3.31256	Sterimol/B3: 5.70454
Sterimol/B4: 6.11226	Sterimol/L: 17.4054

Surface and Volume Properties
Accessible surface: 590.943	Positive charged surface: 420.686	Negative charged surface: 170.257	Volume: 323.125
Hydrophobic surface: 502.114	Hydrophilic surface: 88.829

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs03314694
PUBCHEM-ZINC05586600