MMsINC Database Search


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MMsINC code: MMs01009550

Type: Neutral
Formula: C₁₇H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)N2CCCC2)CC1)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2917 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -2.36138	SlogP: 1.6537	Reactive groups: 0

Topological Properties
Globularity: 0.0988797	Sterimol/B1: 2.49136	Sterimol/B2: 3.76973	Sterimol/B3: 4.46873
Sterimol/B4: 9.07787	Sterimol/L: 16.1866

Surface and Volume Properties
Accessible surface: 618.85	Positive charged surface: 450.367	Negative charged surface: 168.483	Volume: 340.625
Hydrophobic surface: 513.62	Hydrophilic surface: 105.23

Pharmacophoric Properties
Hydrogen bond donors: 1	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.