MMsINC Database Search


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MMsINC code: MMs00395210

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)C(C)(C)C)CC1)Cc1ccccc1

InChI:

InChI=1/C17H26N2O3S/c1-17(2,3)16(20)18-15-9-11-19(12-10-15)23(21,22)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8914 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -2.5801	SlogP: 2.4095	Reactive groups: 0

Topological Properties
Globularity: 0.0405913	Sterimol/B1: 2.48361	Sterimol/B2: 2.90002	Sterimol/B3: 4.42396
Sterimol/B4: 4.84494	Sterimol/L: 19.1795

Surface and Volume Properties
Accessible surface: 603.58	Positive charged surface: 392.044	Negative charged surface: 211.536	Volume: 330.5
Hydrophobic surface: 478.681	Hydrophilic surface: 124.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.