MMsINC Database Search


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MMsINC code: MMs01735185

Type: Neutral
Formula: C₁₆H₁₆N₄O₃S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C16H16N4O3S/c21-24(22,20-7-9-23-10-8-20)14-4-1-3-13(11-14)15-12-19-6-2-5-17-16(19)18-15/h1-6,11-12H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7234 kcal/mol

Physical Properties
Molecular Weight: 344.395 g/mol	logS: -3.66332	SlogP: 1.7576	Reactive groups: 0

Topological Properties
Globularity: 0.0424686	Sterimol/B1: 2.51182	Sterimol/B2: 3.00156	Sterimol/B3: 4.16254
Sterimol/B4: 8.13593	Sterimol/L: 16.929

Surface and Volume Properties
Accessible surface: 551.835	Positive charged surface: 349.186	Negative charged surface: 202.649	Volume: 302.625
Hydrophobic surface: 399.113	Hydrophilic surface: 152.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.