MMsINC Database Search


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MMsINC code: MMs02680352

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1nc(ccn1)C

InChI:

InChI=1/C14H15N3O2S/c1-10-7-8-15-14(16-10)20-9-13(18)17-11-5-3-4-6-12(11)19-2/h3-8H,9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0915 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -4.27108	SlogP: 2.52442	Reactive groups: 0

Topological Properties
Globularity: 0.0158891	Sterimol/B1: 2.31535	Sterimol/B2: 3.35717	Sterimol/B3: 4.08354
Sterimol/B4: 5.86668	Sterimol/L: 17.2652

Surface and Volume Properties
Accessible surface: 547.449	Positive charged surface: 370.568	Negative charged surface: 176.88	Volume: 270
Hydrophobic surface: 439.102	Hydrophilic surface: 108.347

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.