MMsINC Database Search


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MMsINC code: MMs00225774

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S₂

SMILES:

S(=O)(=O)(N(Cc1ncccc1)C1CC1)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C17H21N3O4S2/c1-19(2)25(21,22)16-8-10-17(11-9-16)26(23,24)20(15-6-7-15)13-14-5-3-4-12-18-14/h3-5,8-12,15H,6-7,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4867 kcal/mol

Physical Properties
Molecular Weight: 395.504 g/mol	logS: -2.42706	SlogP: 1.9516	Reactive groups: 0

Topological Properties
Globularity: 0.0546434	Sterimol/B1: 3.16909	Sterimol/B2: 3.97255	Sterimol/B3: 4.39358
Sterimol/B4: 6.63752	Sterimol/L: 17.6558

Surface and Volume Properties
Accessible surface: 611.409	Positive charged surface: 380.748	Negative charged surface: 230.662	Volume: 348.25
Hydrophobic surface: 458.787	Hydrophilic surface: 152.622

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.