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MMsINC code: MMs01568925

Type: Neutral
Formula: C₁₇H₂₂N₄O₃S

SMILES:

S(C(C(C)C)C(=O)NC(=O)N)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C17H22N4O3S/c1-9(2)13(14(22)20-16(18)24)25-17-19-12-8-6-5-7-11(12)15(23)21(17)10(3)4/h5-10,13H,1-4H3,(H3,18,20,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8682 kcal/mol

Physical Properties
Molecular Weight: 362.454 g/mol	logS: -5.02556	SlogP: 2.491	Reactive groups: 0

Topological Properties
Globularity: 0.119438	Sterimol/B1: 3.64966	Sterimol/B2: 4.76774	Sterimol/B3: 4.78111
Sterimol/B4: 7.25873	Sterimol/L: 15.3131

Surface and Volume Properties
Accessible surface: 581.378	Positive charged surface: 353.747	Negative charged surface: 227.63	Volume: 332.375
Hydrophobic surface: 328.726	Hydrophilic surface: 252.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.