MMsINC Database Search


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MMsINC code: MMs00177636

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1C(CCC1=O)C(=O)NC1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C17H22N2O4S/c1-12-6-8-14(9-7-12)24(22,23)19-15(10-11-16(19)20)17(21)18-13-4-2-3-5-13/h6-9,13,15H,2-5,10-11H2,1H3,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0939 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.53901	SlogP: 1.73352	Reactive groups: 0

Topological Properties
Globularity: 0.0962641	Sterimol/B1: 2.41282	Sterimol/B2: 2.61545	Sterimol/B3: 5.35355
Sterimol/B4: 8.91862	Sterimol/L: 15.2993

Surface and Volume Properties
Accessible surface: 574.757	Positive charged surface: 357.815	Negative charged surface: 216.942	Volume: 321.625
Hydrophobic surface: 476.727	Hydrophilic surface: 98.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.