MMsINC Database Search


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MMsINC code: MMs02680353

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1nc(ccn1)C

InChI:

InChI=1/C14H15N3O2S/c1-10-6-7-15-14(16-10)20-9-13(18)17-11-4-3-5-12(8-11)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)=60.5426 kcal/mol

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

Topological Properties
Globularity: 0.0144134	Sterimol/B1: 2.30926	Sterimol/B2: 3.26139	Sterimol/B3: 3.32264
Sterimol/B4: 5.21652	Sterimol/L: 19.007

Surface and Volume Properties
Accessible surface: 548.542	Positive charged surface: 369.83	Negative charged surface: 178.712	Volume: 271.75
Hydrophobic surface: 431.61	Hydrophilic surface: 116.932

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.