MMsINC Database Search


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MMsINC code: MMs01055156

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₂

SMILES:

S1c2c(NC(=O)C1C)cc(S(=O)(=O)CCC(=O)N1CCCCC1)cc2

InChI:

InChI=1/C17H22N2O4S2/c1-12-17(21)18-14-11-13(5-6-15(14)24-12)25(22,23)10-7-16(20)19-8-3-2-4-9-19/h5-6,11-12H,2-4,7-10H2,1H3,(H,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.879 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -3.92776	SlogP: 2.2956	Reactive groups: 0

Topological Properties
Globularity: 0.0581191	Sterimol/B1: 2.28835	Sterimol/B2: 3.77607	Sterimol/B3: 4.52794
Sterimol/B4: 6.95388	Sterimol/L: 18.4253

Surface and Volume Properties
Accessible surface: 616.015	Positive charged surface: 376.868	Negative charged surface: 239.147	Volume: 338.125
Hydrophobic surface: 404.576	Hydrophilic surface: 211.439

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.