MMsINC Database Search


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MMsINC code: MMs02685503

Type: Neutral
Formula: C₁₆H₁₈N₂S

SMILES:

S=C(Nc1ccccc1)NC(Cc1ccccc1)C

InChI:

InChI=1/C16H18N2S/c1-13(12-14-8-4-2-5-9-14)17-16(19)18-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H2,17,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5121 kcal/mol

Physical Properties
Molecular Weight: 270.4 g/mol	logS: -4.80141	SlogP: 3.60417	Reactive groups: 0

Topological Properties
Globularity: 0.130346	Sterimol/B1: 1.969	Sterimol/B2: 3.52144	Sterimol/B3: 4.02149
Sterimol/B4: 8.44542	Sterimol/L: 14.0731

Surface and Volume Properties
Accessible surface: 519.825	Positive charged surface: 296.757	Negative charged surface: 223.068	Volume: 277.5
Hydrophobic surface: 433.326	Hydrophilic surface: 86.499

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.