MMsINC Database Search


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MMsINC code: MMs03858936

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

s1cccc1C(=O)C(=O)NC(C(=O)N(CCC)CCC)CO

InChI:

InChI=1/C15H22N2O4S/c1-3-7-17(8-4-2)15(21)11(10-18)16-14(20)13(19)12-6-5-9-22-12/h5-6,9,11,18H,3-4,7-8,10H2,1-2H3,(H,16,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5944 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.59103	SlogP: 1.0565	Reactive groups: 0

Topological Properties
Globularity: 0.0770605	Sterimol/B1: 2.23354	Sterimol/B2: 3.01798	Sterimol/B3: 4.85618
Sterimol/B4: 8.64619	Sterimol/L: 16.9676

Surface and Volume Properties
Accessible surface: 582.957	Positive charged surface: 352.898	Negative charged surface: 230.059	Volume: 307.875
Hydrophobic surface: 402.675	Hydrophilic surface: 180.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.