MMsINC Database Search


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MMsINC code: MMs02112374

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S1CCC(NC(=O)c2ccc(Oc3cccc(C)c3C)nc2)C1=O

InChI:

InChI=1/C18H18N2O3S/c1-11-4-3-5-15(12(11)2)23-16-7-6-13(10-19-16)17(21)20-14-8-9-24-18(14)22/h3-7,10,14H,8-9H2,1-2H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5471 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.73103	SlogP: 3.25264	Reactive groups: 0

Topological Properties
Globularity: 0.0948989	Sterimol/B1: 2.27507	Sterimol/B2: 2.89973	Sterimol/B3: 5.84274
Sterimol/B4: 7.44717	Sterimol/L: 16.3516

Surface and Volume Properties
Accessible surface: 593.847	Positive charged surface: 349.972	Negative charged surface: 243.875	Volume: 317.75
Hydrophobic surface: 463.352	Hydrophilic surface: 130.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.