MMsINC Database Search


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MMsINC code: MMs02695540

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S=C(NC(=O)Cc1c2c(ccc1)cccc2)N1CCOCC1

InChI:

InChI=1/C17H18N2O2S/c20-16(18-17(22)19-8-10-21-11-9-19)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-7H,8-12H2,(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.375 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -5.35628	SlogP: 2.11557	Reactive groups: 0

Topological Properties
Globularity: 0.0780392	Sterimol/B1: 2.74828	Sterimol/B2: 3.73601	Sterimol/B3: 4.39758
Sterimol/B4: 7.14045	Sterimol/L: 15.7319

Surface and Volume Properties
Accessible surface: 553.831	Positive charged surface: 350.269	Negative charged surface: 194.72	Volume: 297.125
Hydrophobic surface: 458.632	Hydrophilic surface: 95.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.