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MMsINC code: MMs01732791

Type: Neutral
Formula: C₁₇H₂₁N₃OS₂

SMILES:

S(CC(=O)c1c2c([nH]c1C)cccc2)C(=S)N1CCN(CC1)C

InChI:

InChI=1/C17H21N3OS2/c1-12-16(13-5-3-4-6-14(13)18-12)15(21)11-23-17(22)20-9-7-19(2)8-10-20/h3-6,18H,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3612 kcal/mol

Physical Properties
Molecular Weight: 347.507 g/mol	logS: -4.92613	SlogP: 2.92452	Reactive groups: 0

Topological Properties
Globularity: 0.0494661	Sterimol/B1: 2.28255	Sterimol/B2: 3.74124	Sterimol/B3: 4.60614
Sterimol/B4: 8.16879	Sterimol/L: 18.3521

Surface and Volume Properties
Accessible surface: 606.699	Positive charged surface: 389.957	Negative charged surface: 211.922	Volume: 328.5
Hydrophobic surface: 469.315	Hydrophilic surface: 137.384

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

MMs01732792
IBS-ZINC00217452