MMsINC Database Search


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MMsINC code: MMs00477514

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S=C(NCCc1ccccc1OC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2OS/c1-21-17-9-5-2-6-13(17)10-11-19-18(22)15-12-20-16-8-4-3-7-14(15)16/h2-9,12,20H,10-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7501 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -4.93562	SlogP: 3.68427	Reactive groups: 0

Topological Properties
Globularity: 0.0820002	Sterimol/B1: 2.21164	Sterimol/B2: 2.74383	Sterimol/B3: 5.2472
Sterimol/B4: 6.84769	Sterimol/L: 17.6317

Surface and Volume Properties
Accessible surface: 571.495	Positive charged surface: 335.67	Negative charged surface: 230.704	Volume: 304
Hydrophobic surface: 456.36	Hydrophilic surface: 115.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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.