MMsINC Database Search


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MMsINC code: MMs02024443

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₂

SMILES:

s1cc(nc1-c1ccccc1)CCNS(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H18N2O3S2/c1-23-16-7-9-17(10-8-16)25(21,22)19-12-11-15-13-24-18(20-15)14-5-3-2-4-6-14/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)=53.2791 kcal/mol

Physical Properties
Molecular Weight: 374.485 g/mol	logS: -4.81082	SlogP: 3.33967	Reactive groups: 0

Topological Properties
Globularity: 0.0636775	Sterimol/B1: 2.50746	Sterimol/B2: 3.2421	Sterimol/B3: 3.88103
Sterimol/B4: 10.0322	Sterimol/L: 14.7032

Surface and Volume Properties
Accessible surface: 633.086	Positive charged surface: 355.698	Negative charged surface: 277.388	Volume: 336.25
Hydrophobic surface: 526.381	Hydrophilic surface: 106.705

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.