MMsINC Database Search


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MMsINC code: MMs01611335

Type: Neutral
Formula: C₁₆H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCC(=O)NC(C)C

InChI:

InChI=1/C16H25N3O4S/c1-5-19(6-2)24(22,23)14-9-7-13(8-10-14)16(21)17-11-15(20)18-12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,17,21)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1477 kcal/mol

Physical Properties
Molecular Weight: 355.459 g/mol	logS: -2.92598	SlogP: 0.9715	Reactive groups: 0

Topological Properties
Globularity: 0.0342515	Sterimol/B1: 2.57055	Sterimol/B2: 2.66768	Sterimol/B3: 4.98056
Sterimol/B4: 7.05933	Sterimol/L: 19.6696

Surface and Volume Properties
Accessible surface: 628.184	Positive charged surface: 397.265	Negative charged surface: 230.919	Volume: 338.75
Hydrophobic surface: 401.318	Hydrophilic surface: 226.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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.