MMsINC Database Search


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MMsINC code: MMs00587279

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S1c2c(N(c3c1cccc3)C(=O)NCC1OCCC1)cccc2

InChI:

InChI=1/C18H18N2O2S/c21-18(19-12-13-6-5-11-22-13)20-14-7-1-3-9-16(14)23-17-10-4-2-8-15(17)20/h1-4,7-10,13H,5-6,11-12H2,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.18 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.44513	SlogP: 4.1779	Reactive groups: 0

Topological Properties
Globularity: 0.0501198	Sterimol/B1: 2.50769	Sterimol/B2: 2.76601	Sterimol/B3: 4.00754
Sterimol/B4: 9.1419	Sterimol/L: 15.5992

Surface and Volume Properties
Accessible surface: 547.003	Positive charged surface: 341.836	Negative charged surface: 205.166	Volume: 302.25
Hydrophobic surface: 474.228	Hydrophilic surface: 72.775

Pharmacophoric Properties
Hydrogen bond donors: 1	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.