MMsINC Database Search


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MMsINC code: MMs02015626

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)c2cc3CCCCc3cc2)cc1

InChI:

InChI=1/C17H18N2O3S/c18-23(21,22)16-9-7-15(8-10-16)19-17(20)14-6-5-12-3-1-2-4-13(12)11-14/h5-11H,1-4H2,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6157 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -5.45772	SlogP: 2.46504	Reactive groups: 0

Topological Properties
Globularity: 0.0241198	Sterimol/B1: 2.67217	Sterimol/B2: 2.76936	Sterimol/B3: 3.74675
Sterimol/B4: 5.41124	Sterimol/L: 18.1999

Surface and Volume Properties
Accessible surface: 561.912	Positive charged surface: 331.647	Negative charged surface: 230.265	Volume: 297.5
Hydrophobic surface: 394.187	Hydrophilic surface: 167.725

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

MMs02015627
IFLAB-ZINC04088451