MMsINC Database Search


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MMsINC code: MMs00244882

Type: Neutral
Formula: C₁₅H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCC(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C15H21N3O4S/c1-11-2-4-13(5-3-11)23(21,22)18-8-6-12(7-9-18)15(20)17-10-14(16)19/h2-5,12H,6-10H2,1H3,(H2,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4829 kcal/mol

Physical Properties
Molecular Weight: 339.416 g/mol	logS: -2.53235	SlogP: -0.00278	Reactive groups: 0

Topological Properties
Globularity: 0.0461396	Sterimol/B1: 2.39212	Sterimol/B2: 2.95538	Sterimol/B3: 5.11688
Sterimol/B4: 5.64556	Sterimol/L: 19.1405

Surface and Volume Properties
Accessible surface: 583.248	Positive charged surface: 369.905	Negative charged surface: 213.343	Volume: 304.75
Hydrophobic surface: 376.144	Hydrophilic surface: 207.104

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.