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MMsINC code: MMs01706907

Type: Neutral
Formula: C₁₇H₂₂N₄O₃S

SMILES:

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

InChI:

InChI=1/C17H22N4O3S/c1-5-10(2)21-15(23)12-8-6-7-9-13(12)19-17(21)25-11(3)14(22)20-16(24)18-4/h6-11H,5H2,1-4H3,(H2,18,20,22,24)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2989 kcal/mol

Physical Properties
Molecular Weight: 362.454 g/mol	logS: -4.7178	SlogP: 2.5057	Reactive groups: 0

Topological Properties
Globularity: 0.0817707	Sterimol/B1: 2.35822	Sterimol/B2: 2.78159	Sterimol/B3: 6.04911
Sterimol/B4: 9.30446	Sterimol/L: 16.806

Surface and Volume Properties
Accessible surface: 618.13	Positive charged surface: 412.529	Negative charged surface: 205.602	Volume: 337.875
Hydrophobic surface: 424.085	Hydrophilic surface: 194.045

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

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.