MMsINC Database Search


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MMsINC code: MMs02131095

Type: Neutral
Formula: C₁₄H₁₅N₃OS

SMILES:

S=C(Nc1ccc(OCC)cc1)Nc1ncccc1

InChI:

InChI=1/C14H15N3OS/c1-2-18-12-8-6-11(7-9-12)16-14(19)17-13-5-3-4-10-15-13/h3-10H,2H2,1H3,(H2,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.743 kcal/mol

Physical Properties
Molecular Weight: 273.36 g/mol	logS: -3.8994	SlogP: 3.2892	Reactive groups: 0

Topological Properties
Globularity: 0.0213071	Sterimol/B1: 2.64603	Sterimol/B2: 3.35523	Sterimol/B3: 3.5198
Sterimol/B4: 4.70306	Sterimol/L: 17.9618

Surface and Volume Properties
Accessible surface: 517.187	Positive charged surface: 334.083	Negative charged surface: 183.104	Volume: 263
Hydrophobic surface: 390.933	Hydrophilic surface: 126.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.