MMsINC Database Search


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MMsINC code: MMs00074901

Type: Neutral
Formula: C₁₃H₁₃N₃O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nccn1C

InChI:

InChI=1/C13H13N3O3S/c1-16-5-4-14-13(16)20-7-12(17)15-9-2-3-10-11(6-9)19-8-18-10/h2-6H,7-8H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2463 kcal/mol

Physical Properties
Molecular Weight: 291.331 g/mol	logS: -3.45778	SlogP: 2.2388	Reactive groups: 0

Topological Properties
Globularity: 0.0146364	Sterimol/B1: 2.19801	Sterimol/B2: 2.32769	Sterimol/B3: 3.16255
Sterimol/B4: 6.0251	Sterimol/L: 17.9581

Surface and Volume Properties
Accessible surface: 518.755	Positive charged surface: 369.807	Negative charged surface: 148.949	Volume: 259.125
Hydrophobic surface: 356.334	Hydrophilic surface: 162.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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.