MMsINC Database Search


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MMsINC code: MMs01517425

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1ccc(S(=O)(=O)N2CCCC2)cc1

InChI:

InChI=1/C19H22N2O4S2/c1-15-14-16-6-2-3-7-19(16)21(15)27(24,25)18-10-8-17(9-11-18)26(22,23)20-12-4-5-13-20/h2-3,6-11,15H,4-5,12-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5386 kcal/mol

Physical Properties
Molecular Weight: 406.527 g/mol	logS: -4.09932	SlogP: 2.61097	Reactive groups: 0

Topological Properties
Globularity: 0.0717452	Sterimol/B1: 2.41107	Sterimol/B2: 3.93803	Sterimol/B3: 4.80845
Sterimol/B4: 7.9075	Sterimol/L: 16.9823

Surface and Volume Properties
Accessible surface: 611.404	Positive charged surface: 358.564	Negative charged surface: 252.84	Volume: 360.875
Hydrophobic surface: 483.754	Hydrophilic surface: 127.65

Pharmacophoric Properties
Hydrogen bond donors: 0	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.