MMsINC Database Search


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MMsINC code: MMs01072488

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1204 kcal/mol

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

Topological Properties
Globularity: 0.081549	Sterimol/B1: 1.969	Sterimol/B2: 3.50599	Sterimol/B3: 4.23935
Sterimol/B4: 5.48942	Sterimol/L: 15.9119

Surface and Volume Properties
Accessible surface: 497.435	Positive charged surface: 275.32	Negative charged surface: 222.115	Volume: 259.5
Hydrophobic surface: 404.091	Hydrophilic surface: 93.344

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.