MMsINC Database Search


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MMsINC code: MMs00998558

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1cc(ccc1OC)C

InChI:

InChI=1/C18H22N2O4S2/c1-13-5-6-16(24-2)15(12-13)19-18(21)14-7-9-20(10-8-14)26(22,23)17-4-3-11-25-17/h3-6,11-12,14H,7-10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.105 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -4.09304	SlogP: 3.10452	Reactive groups: 0

Topological Properties
Globularity: 0.161786	Sterimol/B1: 2.15322	Sterimol/B2: 5.07073	Sterimol/B3: 5.08233
Sterimol/B4: 8.79151	Sterimol/L: 15.4122

Surface and Volume Properties
Accessible surface: 628.091	Positive charged surface: 390.047	Negative charged surface: 238.044	Volume: 353.875
Hydrophobic surface: 536.896	Hydrophilic surface: 91.195

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.