MMsINC Database Search


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MMsINC code: MMs03024985

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

S=C(Nc1ccccc1)NC(Cc1ccccc1)CO

InChI:

InChI=1/C16H18N2OS/c19-12-15(11-13-7-3-1-4-8-13)18-16(20)17-14-9-5-2-6-10-14/h1-10,15,19H,11-12H2,(H2,17,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8783 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -4.27166	SlogP: 2.57657	Reactive groups: 0

Topological Properties
Globularity: 0.133754	Sterimol/B1: 2.55609	Sterimol/B2: 3.45381	Sterimol/B3: 4.27741
Sterimol/B4: 9.00025	Sterimol/L: 13.7223

Surface and Volume Properties
Accessible surface: 543.088	Positive charged surface: 321.084	Negative charged surface: 222.004	Volume: 284.125
Hydrophobic surface: 430.696	Hydrophilic surface: 112.392

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.