MMsINC Database Search


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MMsINC code: MMs02806494

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S(Cc1cc(OC)c(OC)cc1)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H18N2O2S/c1-20-15-8-7-12(9-16(15)21-2)10-22-11-17-18-13-5-3-4-6-14(13)19-17/h3-9H,10-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0415 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -4.4705	SlogP: 4.5463	Reactive groups: 0

Topological Properties
Globularity: 0.0731658	Sterimol/B1: 2.22187	Sterimol/B2: 2.26333	Sterimol/B3: 5.34809
Sterimol/B4: 7.35772	Sterimol/L: 17.8842

Surface and Volume Properties
Accessible surface: 598.515	Positive charged surface: 415.333	Negative charged surface: 183.182	Volume: 301.625
Hydrophobic surface: 494.468	Hydrophilic surface: 104.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.