MMsINC Database Search


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MMsINC code: MMs01749389

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

S=C(Nc1ncccc1)NC(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C15H15N3O3S/c1-20-10-6-5-7-11(21-2)13(10)14(19)18-15(22)17-12-8-3-4-9-16-12/h3-9H,1-2H3,(H2,16,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.429 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -3.97224	SlogP: 2.2256	Reactive groups: 0

Topological Properties
Globularity: 0.0642305	Sterimol/B1: 2.32985	Sterimol/B2: 4.00287	Sterimol/B3: 4.04882
Sterimol/B4: 9.54091	Sterimol/L: 16.2871

Surface and Volume Properties
Accessible surface: 563.255	Positive charged surface: 387.265	Negative charged surface: 175.991	Volume: 285.75
Hydrophobic surface: 436.61	Hydrophilic surface: 126.645

Pharmacophoric Properties
Hydrogen bond donors: 2	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.