MMsINC Database Search


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MMsINC code: MMs03785726

Type: Neutral
Formula: C₁₄H₁₆N₄O₂S

SMILES:

S(CC(=O)c1ccc(OCC)cc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C14H16N4O2S/c1-2-20-10-5-3-9(4-6-10)11(19)8-21-14-17-12(15)7-13(16)18-14/h3-7H,2,8H2,1H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9009 kcal/mol

Physical Properties
Molecular Weight: 304.374 g/mol	logS: -4.452	SlogP: 2.0147	Reactive groups: 0

Topological Properties
Globularity: 0.0058779	Sterimol/B1: 2.37478	Sterimol/B2: 2.37678	Sterimol/B3: 3.2563
Sterimol/B4: 6.66724	Sterimol/L: 18.2425

Surface and Volume Properties
Accessible surface: 563.149	Positive charged surface: 357.905	Negative charged surface: 205.244	Volume: 281.75
Hydrophobic surface: 285.059	Hydrophilic surface: 278.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.