MMsINC Database Search


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MMsINC code: MMs01713481

Type: Neutral
Formula: C₁₅H₂₃N₃O₄S₂

SMILES:

S(=O)(=O)(NC)c1ccc(NC(=O)CSCC(=O)N(CC)CC)cc1

InChI:

InChI=1/C15H23N3O4S2/c1-4-18(5-2)15(20)11-23-10-14(19)17-12-6-8-13(9-7-12)24(21,22)16-3/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7752 kcal/mol

Physical Properties
Molecular Weight: 373.498 g/mol	logS: -3.13783	SlogP: 1.1348	Reactive groups: 0

Topological Properties
Globularity: 0.0219299	Sterimol/B1: 2.4479	Sterimol/B2: 3.0887	Sterimol/B3: 4.0255
Sterimol/B4: 6.31802	Sterimol/L: 20.1242

Surface and Volume Properties
Accessible surface: 648.038	Positive charged surface: 418.946	Negative charged surface: 229.092	Volume: 338
Hydrophobic surface: 412.308	Hydrophilic surface: 235.73

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.