MMsINC Database Search


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MMsINC code: MMs02262478

Type: Neutral
Formula: C₁₄H₁₇NO₂S

SMILES:

S1C(Cc2ccccc2)(CCCC)C(=O)NC1=O

InChI:

InChI=1/C14H17NO2S/c1-2-3-9-14(12(16)15-13(17)18-14)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8104 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -4.73589	SlogP: 3.14107	Reactive groups: 0

Topological Properties
Globularity: 0.122798	Sterimol/B1: 3.85156	Sterimol/B2: 3.86686	Sterimol/B3: 4.15283
Sterimol/B4: 4.42735	Sterimol/L: 14.7707

Surface and Volume Properties
Accessible surface: 470.599	Positive charged surface: 272.543	Negative charged surface: 198.056	Volume: 251.25
Hydrophobic surface: 330.844	Hydrophilic surface: 139.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.