MMsINC Database Search


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MMsINC code: MMs00163071

Type: Neutral
Formula: C₁₇H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C17H25N3O4S/c1-12-4-5-15(10-13(12)2)20(25(3,23)24)11-16(21)19-8-6-14(7-9-19)17(18)22/h4-5,10,14H,6-9,11H2,1-3H3,(H2,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.382 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -2.90028	SlogP: 0.79334	Reactive groups: 0

Topological Properties
Globularity: 0.147476	Sterimol/B1: 2.19482	Sterimol/B2: 3.22586	Sterimol/B3: 5.21954
Sterimol/B4: 9.22718	Sterimol/L: 15.4643

Surface and Volume Properties
Accessible surface: 612.937	Positive charged surface: 400.601	Negative charged surface: 212.336	Volume: 339.75
Hydrophobic surface: 438.943	Hydrophilic surface: 173.994

Pharmacophoric Properties
Hydrogen bond donors: 1	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.