MMsINC Database Search


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MMsINC code: MMs00979455

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

s1c-2c(cc1C(=O)NC(CC)C)C(=O)N(c1c-2cccc1)C

InChI:

InChI=1/C17H18N2O2S/c1-4-10(2)18-16(20)14-9-12-15(22-14)11-7-5-6-8-13(11)19(3)17(12)21/h5-10H,4H2,1-3H3,(H,18,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8693 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -4.80755	SlogP: 3.5334	Reactive groups: 0

Topological Properties
Globularity: 0.0459334	Sterimol/B1: 2.14537	Sterimol/B2: 4.19252	Sterimol/B3: 5.44149
Sterimol/B4: 6.08176	Sterimol/L: 15.5824

Surface and Volume Properties
Accessible surface: 551.766	Positive charged surface: 327.807	Negative charged surface: 223.959	Volume: 297.375
Hydrophobic surface: 437.995	Hydrophilic surface: 113.771

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.