MMsINC Database Search


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MMsINC code: MMs03718027

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(N2C(C)C(OC2=O)c2ccccc2)CC1

InChI:

InChI=1/C19H22N2O4S2/c1-14-18(15-6-3-2-4-7-15)25-19(22)21(14)16-9-11-20(12-10-16)27(23,24)17-8-5-13-26-17/h2-8,13-14,16,18H,9-12H2,1H3/t14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3634 kcal/mol

Physical Properties
Molecular Weight: 406.527 g/mol	logS: -4.20318	SlogP: 3.5787	Reactive groups: 0

Topological Properties
Globularity: 0.0686274	Sterimol/B1: 2.15594	Sterimol/B2: 4.07294	Sterimol/B3: 4.42947
Sterimol/B4: 5.5827	Sterimol/L: 18.4908

Surface and Volume Properties
Accessible surface: 617.928	Positive charged surface: 331.977	Negative charged surface: 285.951	Volume: 358.5
Hydrophobic surface: 497.953	Hydrophilic surface: 119.975

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.