MMsINC Database Search


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MMsINC code: MMs01489410

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S

SMILES:

S(C(C(=O)NC(=O)N)C)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C16H20N4O3S/c1-3-4-9-20-14(22)11-7-5-6-8-12(11)18-16(20)24-10(2)13(21)19-15(17)23/h5-8,10H,3-4,9H2,1-2H3,(H3,17,19,21,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5146 kcal/mol

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -5.0118	SlogP: 2.2466	Reactive groups: 0

Topological Properties
Globularity: 0.0735551	Sterimol/B1: 2.08534	Sterimol/B2: 2.51349	Sterimol/B3: 4.87503
Sterimol/B4: 11.8473	Sterimol/L: 14.9387

Surface and Volume Properties
Accessible surface: 600.579	Positive charged surface: 382.877	Negative charged surface: 217.702	Volume: 321
Hydrophobic surface: 350.4	Hydrophilic surface: 250.179

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.