MMsINC Database Search


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MMsINC code: MMs00621295

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

S=C(Nc1ncccc1)NC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C15H15N3O3S/c1-20-11-7-10(8-12(9-11)21-2)14(19)18-15(22)17-13-5-3-4-6-16-13/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)=126.702 kcal/mol

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

Topological Properties
Globularity: 0.00413718	Sterimol/B1: 2.37675	Sterimol/B2: 2.5107	Sterimol/B3: 2.51572
Sterimol/B4: 7.02129	Sterimol/L: 17.8805

Surface and Volume Properties
Accessible surface: 549.946	Positive charged surface: 375.02	Negative charged surface: 174.926	Volume: 284.25
Hydrophobic surface: 412.671	Hydrophilic surface: 137.275

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.