MMsINC Database Search


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MMsINC code: MMs01072487

Type: Neutral
Formula: C₁₅H₁₆N₂S

SMILES:

S=C(Nc1ccccc1)NC(C)c1ccccc1

InChI:

InChI=1/C15H16N2S/c1-12(13-8-4-2-5-9-13)16-15(18)17-14-10-6-3-7-11-14/h2-12H,1H3,(H2,16,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8654 kcal/mol

Physical Properties
Molecular Weight: 256.373 g/mol	logS: -4.73994	SlogP: 3.8297	Reactive groups: 0

Topological Properties
Globularity: 0.0590572	Sterimol/B1: 2.19036	Sterimol/B2: 2.48323	Sterimol/B3: 4.39114
Sterimol/B4: 6.09291	Sterimol/L: 16.0557

Surface and Volume Properties
Accessible surface: 500.634	Positive charged surface: 276.126	Negative charged surface: 224.508	Volume: 259.75
Hydrophobic surface: 405.853	Hydrophilic surface: 94.781

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.