MMsINC Database Search


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MMsINC code: MMs01020861

Type: Neutral
Formula: C₁₈H₁₈N₂O₅S₂

SMILES:

S1CCN(c2cc(S(=O)(=O)Nc3ccccc3C(OC)=O)ccc12)C(=O)C

InChI:

InChI=1/C18H18N2O5S2/c1-12(21)20-9-10-26-17-8-7-13(11-16(17)20)27(23,24)19-15-6-4-3-5-14(15)18(22)25-2/h3-8,11,19H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.479 kcal/mol

Physical Properties
Molecular Weight: 406.483 g/mol	logS: -4.70215	SlogP: 2.7326	Reactive groups: 0

Topological Properties
Globularity: 0.194175	Sterimol/B1: 4.20332	Sterimol/B2: 4.62839	Sterimol/B3: 4.8424
Sterimol/B4: 7.1654	Sterimol/L: 13.1586

Surface and Volume Properties
Accessible surface: 601.966	Positive charged surface: 367.791	Negative charged surface: 234.175	Volume: 343.375
Hydrophobic surface: 439.857	Hydrophilic surface: 162.109

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.