MMsINC Database Search


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MMsINC code: MMs03680580

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S1CC(=O)N(Cc2ccncc2)C1c1ccc(OCC)cc1

InChI:

InChI=1/C17H18N2O2S/c1-2-21-15-5-3-14(4-6-15)17-19(16(20)12-22-17)11-13-7-9-18-10-8-13/h3-10,17H,2,11-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7824 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -3.33382	SlogP: 3.6164	Reactive groups: 0

Topological Properties
Globularity: 0.129757	Sterimol/B1: 2.86226	Sterimol/B2: 4.21162	Sterimol/B3: 5.14151
Sterimol/B4: 6.55849	Sterimol/L: 15.7168

Surface and Volume Properties
Accessible surface: 551.394	Positive charged surface: 370.077	Negative charged surface: 181.317	Volume: 302.625
Hydrophobic surface: 430.879	Hydrophilic surface: 120.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.