MMsINC Database Search


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MMsINC code: MMs03177999

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCC=C)c1ccc(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C17H18N2O3S/c1-3-11-18-23(21,22)16-9-7-15(8-10-16)19-17(20)14-6-4-5-13(2)12-14/h3-10,12,18H,1,11H2,2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2629 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -4.163	SlogP: 2.71162	Reactive groups: 0

Topological Properties
Globularity: 0.0424374	Sterimol/B1: 3.01211	Sterimol/B2: 3.93771	Sterimol/B3: 4.62858
Sterimol/B4: 5.57811	Sterimol/L: 18.6067

Surface and Volume Properties
Accessible surface: 593.578	Positive charged surface: 315.749	Negative charged surface: 277.829	Volume: 307.625
Hydrophobic surface: 416.109	Hydrophilic surface: 177.469

Pharmacophoric Properties
Hydrogen bond donors: 2	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.