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MMsINC code: MMs00136100

Type: Neutral
Formula: C₁₆H₂₀N₄O₂S

SMILES:

S(C(CC)C(=O)NC(C)c1ccccc1)C=1NC(=O)C=C(N=1)N

InChI:

InChI=1/C16H20N4O2S/c1-3-12(23-16-19-13(17)9-14(21)20-16)15(22)18-10(2)11-7-5-4-6-8-11/h4-10,12H,3H2,1-2H3,(H,18,22)(H3,17,19,20,21)/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.50513 kcal/mol

Physical Properties
Molecular Weight: 332.428 g/mol	logS: -4.55722	SlogP: 1.757	Reactive groups: 0

Topological Properties
Globularity: 0.120161	Sterimol/B1: 2.49119	Sterimol/B2: 3.40518	Sterimol/B3: 4.44577
Sterimol/B4: 9.12684	Sterimol/L: 15.858

Surface and Volume Properties
Accessible surface: 564.956	Positive charged surface: 334.564	Negative charged surface: 230.393	Volume: 312.25
Hydrophobic surface: 342.911	Hydrophilic surface: 222.045

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.