MMsINC Database Search


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MMsINC code: MMs02484543

Type: Neutral
Formula: C₁₄H₁₃NO₂S

SMILES:

S(=O)(c1ccccc1NC(=O)C)c1ccccc1

InChI:

InChI=1/C14H13NO2S/c1-11(16)15-13-9-5-6-10-14(13)18(17)12-7-3-2-4-8-12/h2-10H,1H3,(H,15,16)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5492 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -3.70836	SlogP: 2.8117	Reactive groups: 0

Topological Properties
Globularity: 0.126278	Sterimol/B1: 2.0018	Sterimol/B2: 3.27283	Sterimol/B3: 3.78927
Sterimol/B4: 8.79769	Sterimol/L: 11.817

Surface and Volume Properties
Accessible surface: 459.006	Positive charged surface: 255.162	Negative charged surface: 203.844	Volume: 240.875
Hydrophobic surface: 387.355	Hydrophilic surface: 71.651

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