MMsINC Database Search


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MMsINC code: MMs00440975

Type: Neutral
Formula: C₁₇H₂₅N₃O₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3048 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -3.16033	SlogP: 1.01922	Reactive groups: 0

Topological Properties
Globularity: 0.0602836	Sterimol/B1: 2.17617	Sterimol/B2: 2.75281	Sterimol/B3: 5.30978
Sterimol/B4: 8.53572	Sterimol/L: 17.1076

Surface and Volume Properties
Accessible surface: 621.429	Positive charged surface: 405.816	Negative charged surface: 215.614	Volume: 339
Hydrophobic surface: 402.433	Hydrophilic surface: 218.996

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.