MMsINC Database Search


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MMsINC code: MMs02024434

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₂

SMILES:

s1cc(nc1C)CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C18H18N2O3S2/c1-14-20-15(13-24-14)11-12-19-25(21,22)18-9-7-17(8-10-18)23-16-5-3-2-4-6-16/h2-10,13,19H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4817 kcal/mol

Physical Properties
Molecular Weight: 374.485 g/mol	logS: -3.84978	SlogP: 3.76479	Reactive groups: 0

Topological Properties
Globularity: 0.0764652	Sterimol/B1: 2.14872	Sterimol/B2: 3.91551	Sterimol/B3: 4.1267
Sterimol/B4: 9.5537	Sterimol/L: 17.8

Surface and Volume Properties
Accessible surface: 638.355	Positive charged surface: 339.027	Negative charged surface: 299.329	Volume: 338.5
Hydrophobic surface: 549.608	Hydrophilic surface: 88.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.