MMsINC Database Search


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MMsINC code: MMs00140381

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C17H18N2O3S/c20-17(14-6-2-1-3-7-14)18-15-8-10-16(11-9-15)23(21,22)19-12-4-5-13-19/h1-3,6-11H,4-5,12-13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1434 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.82081	SlogP: 2.7234	Reactive groups: 0

Topological Properties
Globularity: 0.061129	Sterimol/B1: 3.51525	Sterimol/B2: 3.52262	Sterimol/B3: 4.52543
Sterimol/B4: 5.15199	Sterimol/L: 18.0077

Surface and Volume Properties
Accessible surface: 564.094	Positive charged surface: 330.591	Negative charged surface: 233.503	Volume: 304.25
Hydrophobic surface: 469.807	Hydrophilic surface: 94.287

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.