MMsINC Database Search


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MMsINC code: MMs02817947

Type: Neutral
Formula: C₁₄H₁₅N₃OS

SMILES:

S=C(Nc1ccccc1OC)Nc1nccc(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.485 kcal/mol

Physical Properties
Molecular Weight: 273.36 g/mol	logS: -4.04611	SlogP: 3.20752	Reactive groups: 0

Topological Properties
Globularity: 0.0290782	Sterimol/B1: 2.70139	Sterimol/B2: 3.16421	Sterimol/B3: 3.91813
Sterimol/B4: 5.88113	Sterimol/L: 15.4549

Surface and Volume Properties
Accessible surface: 506.557	Positive charged surface: 344.706	Negative charged surface: 161.85	Volume: 258.75
Hydrophobic surface: 410.919	Hydrophilic surface: 95.638

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.