MMsINC Database Search


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MMsINC code: MMs00443719

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C18H22N2O4S2/c1-13-17(26(22,23)20-9-3-4-10-20)11-16(25-13)18(21)19-12-14-5-7-15(24-2)8-6-14/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4144 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -3.93529	SlogP: 3.04602	Reactive groups: 0

Topological Properties
Globularity: 0.0663725	Sterimol/B1: 2.3343	Sterimol/B2: 3.37765	Sterimol/B3: 5.44536
Sterimol/B4: 6.82602	Sterimol/L: 19.7331

Surface and Volume Properties
Accessible surface: 644.463	Positive charged surface: 397.479	Negative charged surface: 246.984	Volume: 352.625
Hydrophobic surface: 527.631	Hydrophilic surface: 116.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.