MMsINC Database Search


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MMsINC code: MMs01561134

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

S(CC(=O)N(CC(=O)Nc1ccc(cc1)C)C)C1CCCC1

InChI:

InChI=1/C17H24N2O2S/c1-13-7-9-14(10-8-13)18-16(20)11-19(2)17(21)12-22-15-5-3-4-6-15/h7-10,15H,3-6,11-12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4949 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -4.07527	SlogP: 3.06772	Reactive groups: 0

Topological Properties
Globularity: 0.030233	Sterimol/B1: 2.27439	Sterimol/B2: 2.80242	Sterimol/B3: 3.92815
Sterimol/B4: 7.23104	Sterimol/L: 19.0156

Surface and Volume Properties
Accessible surface: 622.076	Positive charged surface: 433.918	Negative charged surface: 188.158	Volume: 321
Hydrophobic surface: 523.501	Hydrophilic surface: 98.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.