MMsINC Database Search


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MMsINC code: MMs01071786

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1cc(C)c(cc1)C)c1cc([nH]c1)C(OC)=O

InChI:

InChI=1/C15H18N2O4S/c1-10-5-6-12(7-11(10)2)17(3)22(19,20)13-8-14(16-9-13)15(18)21-4/h5-9,16H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.02 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -3.04801	SlogP: 2.24324	Reactive groups: 0

Topological Properties
Globularity: 0.0775927	Sterimol/B1: 2.48061	Sterimol/B2: 3.49466	Sterimol/B3: 4.79375
Sterimol/B4: 7.28037	Sterimol/L: 16.4654

Surface and Volume Properties
Accessible surface: 550.672	Positive charged surface: 340.359	Negative charged surface: 210.314	Volume: 291.375
Hydrophobic surface: 400.549	Hydrophilic surface: 150.123

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.