MMsINC Database Search


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MMsINC code: MMs02656073

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

S(CC(=O)NCc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C15H16N2OS/c1-12-4-6-14(7-5-12)19-11-15(18)17-10-13-3-2-8-16-9-13/h2-9H,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4313 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -3.56253	SlogP: 3.06492	Reactive groups: 0

Topological Properties
Globularity: 0.03038	Sterimol/B1: 2.39225	Sterimol/B2: 3.5437	Sterimol/B3: 3.68551
Sterimol/B4: 5.76607	Sterimol/L: 17.7503

Surface and Volume Properties
Accessible surface: 539.797	Positive charged surface: 337.036	Negative charged surface: 202.761	Volume: 269.625
Hydrophobic surface: 434.283	Hydrophilic surface: 105.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.