MMsINC Database Search


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MMsINC code: MMs01743206

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S

SMILES:

S=C(Nc1ncccc1)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H13N3O2S/c1-19-11-7-5-10(6-8-11)13(18)17-14(20)16-12-4-2-3-9-15-12/h2-9H,1H3,(H2,15,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.485 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -3.92186	SlogP: 2.217	Reactive groups: 0

Topological Properties
Globularity: 0.00263275	Sterimol/B1: 2.3591	Sterimol/B2: 2.48309	Sterimol/B3: 2.71704
Sterimol/B4: 5.69183	Sterimol/L: 18.1315

Surface and Volume Properties
Accessible surface: 512.294	Positive charged surface: 319.538	Negative charged surface: 192.756	Volume: 260.25
Hydrophobic surface: 385.353	Hydrophilic surface: 126.941

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.